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-30440bc3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ct-30440bc3/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-30440bc3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ct-30440bc3/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-30440bc3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ct-30440bc3/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-30440bc3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ct-30440bc3/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-30440bc3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ct-30440bc3/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-30440bc3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ct-30440bc3/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-30440bc3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ct-30440bc3/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-30440bc3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ct-30440bc3/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-30440bc3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ct-30440bc3/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-30440bc3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ct-30440bc3/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: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1521.724037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.724037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.349839 (E_RNA) where: Base-Base interactions energy: -1036.610 where: short stacking energy: -455.795 Base-Backbone interact. energy: -1.432 local terms energy: -503.308238 where: bonds (distance) C4'-P energy: -109.667 bonds (distance) P-C4' energy: -116.600 flat angles C4'-P-C4' energy: -114.909 flat angles P-C4'-P energy: -58.977 tors. eta vs tors. theta energy: -103.156 Dist. restrs. and SS energy: 19.626 (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: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1475.402344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.402344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.492368 (E_RNA) where: Base-Base interactions energy: -1013.411 where: short stacking energy: -477.033 Base-Backbone interact. energy: -2.179 local terms energy: -501.902290 where: bonds (distance) C4'-P energy: -111.794 bonds (distance) P-C4' energy: -109.601 flat angles C4'-P-C4' energy: -110.293 flat angles P-C4'-P energy: -57.168 tors. eta vs tors. theta energy: -113.047 Dist. restrs. and SS energy: 42.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1602.143804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.143804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.865848 (E_RNA) where: Base-Base interactions energy: -1101.373 where: short stacking energy: -482.454 Base-Backbone interact. energy: -1.909 local terms energy: -513.583587 where: bonds (distance) C4'-P energy: -105.541 bonds (distance) P-C4' energy: -104.963 flat angles C4'-P-C4' energy: -125.023 flat angles P-C4'-P energy: -66.293 tors. eta vs tors. theta energy: -111.765 Dist. restrs. and SS energy: 14.722 (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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1523.086761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.086761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.269181 (E_RNA) where: Base-Base interactions energy: -1057.117 where: short stacking energy: -491.068 Base-Backbone interact. energy: -0.403 local terms energy: -499.749133 where: bonds (distance) C4'-P energy: -102.228 bonds (distance) P-C4' energy: -107.979 flat angles C4'-P-C4' energy: -113.541 flat angles P-C4'-P energy: -72.539 tors. eta vs tors. theta energy: -103.462 Dist. restrs. and SS energy: 34.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1635.206769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.206769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.635344 (E_RNA) where: Base-Base interactions energy: -1163.731 where: short stacking energy: -519.307 Base-Backbone interact. energy: -1.946 local terms energy: -490.958507 where: bonds (distance) C4'-P energy: -89.747 bonds (distance) P-C4' energy: -114.726 flat angles C4'-P-C4' energy: -103.354 flat angles P-C4'-P energy: -72.874 tors. eta vs tors. theta energy: -110.257 Dist. restrs. and SS energy: 21.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1518.977977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.977977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.188785 (E_RNA) where: Base-Base interactions energy: -1051.117 where: short stacking energy: -487.367 Base-Backbone interact. energy: -0.779 local terms energy: -501.292878 where: bonds (distance) C4'-P energy: -100.003 bonds (distance) P-C4' energy: -112.485 flat angles C4'-P-C4' energy: -109.049 flat angles P-C4'-P energy: -66.303 tors. eta vs tors. theta energy: -113.453 Dist. restrs. and SS energy: 34.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1378.376436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.376436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.034020 (E_RNA) where: Base-Base interactions energy: -995.088 where: short stacking energy: -452.456 Base-Backbone interact. energy: -3.461 local terms energy: -418.484133 where: bonds (distance) C4'-P energy: -74.673 bonds (distance) P-C4' energy: -90.473 flat angles C4'-P-C4' energy: -94.292 flat angles P-C4'-P energy: -55.180 tors. eta vs tors. theta energy: -103.866 Dist. restrs. and SS energy: 38.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1331.240429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.240429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.537482 (E_RNA) where: Base-Base interactions energy: -927.182 where: short stacking energy: -386.281 Base-Backbone interact. energy: -0.309 local terms energy: -413.046887 where: bonds (distance) C4'-P energy: -84.816 bonds (distance) P-C4' energy: -106.066 flat angles C4'-P-C4' energy: -90.934 flat angles P-C4'-P energy: -49.360 tors. eta vs tors. theta energy: -81.870 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1642.311469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.311469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.943710 (E_RNA) where: Base-Base interactions energy: -1136.987 where: short stacking energy: -478.884 Base-Backbone interact. energy: 1.693 local terms energy: -528.648811 where: bonds (distance) C4'-P energy: -106.474 bonds (distance) P-C4' energy: -121.275 flat angles C4'-P-C4' energy: -104.063 flat angles P-C4'-P energy: -80.834 tors. eta vs tors. theta energy: -116.003 Dist. restrs. and SS energy: 21.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 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: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1495.769211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.769211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.810675 (E_RNA) where: Base-Base interactions energy: -1045.263 where: short stacking energy: -476.907 Base-Backbone interact. energy: 0.473 local terms energy: -481.020796 where: bonds (distance) C4'-P energy: -91.697 bonds (distance) P-C4' energy: -102.064 flat angles C4'-P-C4' energy: -94.341 flat angles P-C4'-P energy: -78.032 tors. eta vs tors. theta energy: -114.887 Dist. restrs. and SS energy: 30.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1461.968470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.968470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.772713 (E_RNA) where: Base-Base interactions energy: -1060.649 where: short stacking energy: -441.342 Base-Backbone interact. energy: -2.372 local terms energy: -433.751263 where: bonds (distance) C4'-P energy: -76.907 bonds (distance) P-C4' energy: -97.953 flat angles C4'-P-C4' energy: -90.682 flat angles P-C4'-P energy: -58.115 tors. eta vs tors. theta energy: -110.094 Dist. restrs. and SS energy: 34.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1257.180535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.180535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.521121 (E_RNA) where: Base-Base interactions energy: -852.316 where: short stacking energy: -377.612 Base-Backbone interact. energy: -2.217 local terms energy: -425.987901 where: bonds (distance) C4'-P energy: -87.033 bonds (distance) P-C4' energy: -90.943 flat angles C4'-P-C4' energy: -103.194 flat angles P-C4'-P energy: -56.180 tors. eta vs tors. theta energy: -88.638 Dist. restrs. and SS energy: 23.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1350.359517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.359517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.066522 (E_RNA) where: Base-Base interactions energy: -949.673 where: short stacking energy: -414.779 Base-Backbone interact. energy: -0.030 local terms energy: -422.363207 where: bonds (distance) C4'-P energy: -90.608 bonds (distance) P-C4' energy: -82.452 flat angles C4'-P-C4' energy: -102.160 flat angles P-C4'-P energy: -59.151 tors. eta vs tors. theta energy: -87.993 Dist. restrs. and SS energy: 21.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1615.172851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.172851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.294460 (E_RNA) where: Base-Base interactions energy: -1125.825 where: short stacking energy: -494.329 Base-Backbone interact. energy: -3.220 local terms energy: -508.249635 where: bonds (distance) C4'-P energy: -113.148 bonds (distance) P-C4' energy: -124.819 flat angles C4'-P-C4' energy: -94.773 flat angles P-C4'-P energy: -62.859 tors. eta vs tors. theta energy: -112.650 Dist. restrs. and SS energy: 22.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1517.376891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.376891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.420595 (E_RNA) where: Base-Base interactions energy: -1088.517 where: short stacking energy: -483.430 Base-Backbone interact. energy: -4.267 local terms energy: -457.636548 where: bonds (distance) C4'-P energy: -97.108 bonds (distance) P-C4' energy: -87.735 flat angles C4'-P-C4' energy: -104.341 flat angles P-C4'-P energy: -66.012 tors. eta vs tors. theta energy: -102.441 Dist. restrs. and SS energy: 33.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1483.007507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.007507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.062630 (E_RNA) where: Base-Base interactions energy: -1057.086 where: short stacking energy: -434.633 Base-Backbone interact. energy: -1.865 local terms energy: -454.112208 where: bonds (distance) C4'-P energy: -92.649 bonds (distance) P-C4' energy: -98.597 flat angles C4'-P-C4' energy: -105.983 flat angles P-C4'-P energy: -64.430 tors. eta vs tors. theta energy: -92.453 Dist. restrs. and SS energy: 30.055 (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: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1401.314285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.314285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.306777 (E_RNA) where: Base-Base interactions energy: -1007.307 where: short stacking energy: -396.516 Base-Backbone interact. energy: -1.371 local terms energy: -408.628593 where: bonds (distance) C4'-P energy: -89.284 bonds (distance) P-C4' energy: -96.091 flat angles C4'-P-C4' energy: -86.173 flat angles P-C4'-P energy: -52.815 tors. eta vs tors. theta energy: -84.266 Dist. restrs. and SS energy: 15.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1325.855515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.855515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.858904 (E_RNA) where: Base-Base interactions energy: -957.026 where: short stacking energy: -399.483 Base-Backbone interact. energy: -1.168 local terms energy: -392.664377 where: bonds (distance) C4'-P energy: -89.083 bonds (distance) P-C4' energy: -63.274 flat angles C4'-P-C4' energy: -99.600 flat angles P-C4'-P energy: -57.036 tors. eta vs tors. theta energy: -83.672 Dist. restrs. and SS energy: 25.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1256.152452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.152452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.425409 (E_RNA) where: Base-Base interactions energy: -875.416 where: short stacking energy: -375.576 Base-Backbone interact. energy: -3.025 local terms energy: -401.984004 where: bonds (distance) C4'-P energy: -64.747 bonds (distance) P-C4' energy: -96.052 flat angles C4'-P-C4' energy: -109.832 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -88.526 Dist. restrs. and SS energy: 24.273 (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: 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1536.418651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.418651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.048361 (E_RNA) where: Base-Base interactions energy: -1087.436 where: short stacking energy: -472.883 Base-Backbone interact. energy: 0.713 local terms energy: -470.325528 where: bonds (distance) C4'-P energy: -101.767 bonds (distance) P-C4' energy: -104.276 flat angles C4'-P-C4' energy: -112.792 flat angles P-C4'-P energy: -48.001 tors. eta vs tors. theta energy: -103.489 Dist. restrs. and SS energy: 20.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1557.198312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.198312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.100871 (E_RNA) where: Base-Base interactions energy: -1097.041 where: short stacking energy: -501.535 Base-Backbone interact. energy: -1.040 local terms energy: -499.020065 where: bonds (distance) C4'-P energy: -98.090 bonds (distance) P-C4' energy: -97.880 flat angles C4'-P-C4' energy: -117.549 flat angles P-C4'-P energy: -60.703 tors. eta vs tors. theta energy: -124.798 Dist. restrs. and SS energy: 39.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1527.862981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.862981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.952529 (E_RNA) where: Base-Base interactions energy: -1066.509 where: short stacking energy: -474.056 Base-Backbone interact. energy: -2.095 local terms energy: -485.348640 where: bonds (distance) C4'-P energy: -96.860 bonds (distance) P-C4' energy: -106.653 flat angles C4'-P-C4' energy: -102.674 flat angles P-C4'-P energy: -64.574 tors. eta vs tors. theta energy: -114.587 Dist. restrs. and SS energy: 26.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1395.246017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.246017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.189325 (E_RNA) where: Base-Base interactions energy: -1014.089 where: short stacking energy: -418.106 Base-Backbone interact. energy: 0.410 local terms energy: -392.509496 where: bonds (distance) C4'-P energy: -87.172 bonds (distance) P-C4' energy: -92.509 flat angles C4'-P-C4' energy: -102.237 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -80.348 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: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1404.286520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.286520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.749009 (E_RNA) where: Base-Base interactions energy: -1015.273 where: short stacking energy: -391.811 Base-Backbone interact. energy: -0.468 local terms energy: -407.008174 where: bonds (distance) C4'-P energy: -94.049 bonds (distance) P-C4' energy: -85.224 flat angles C4'-P-C4' energy: -89.610 flat angles P-C4'-P energy: -54.166 tors. eta vs tors. theta energy: -83.960 Dist. restrs. and SS energy: 18.462 (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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1358.205564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.205564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.555164 (E_RNA) where: Base-Base interactions energy: -965.613 where: short stacking energy: -391.976 Base-Backbone interact. energy: -1.459 local terms energy: -421.483275 where: bonds (distance) C4'-P energy: -86.131 bonds (distance) P-C4' energy: -85.621 flat angles C4'-P-C4' energy: -106.890 flat angles P-C4'-P energy: -66.862 tors. eta vs tors. theta energy: -75.979 Dist. restrs. and SS energy: 30.350 (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: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1230.738554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.738554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.099225 (E_RNA) where: Base-Base interactions energy: -854.587 where: short stacking energy: -373.178 Base-Backbone interact. energy: -2.495 local terms energy: -394.016998 where: bonds (distance) C4'-P energy: -77.967 bonds (distance) P-C4' energy: -87.483 flat angles C4'-P-C4' energy: -99.275 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -85.736 Dist. restrs. and SS energy: 20.361 (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: 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: -1572.801606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.801606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.365052 (E_RNA) where: Base-Base interactions energy: -1112.903 where: short stacking energy: -485.987 Base-Backbone interact. energy: -3.109 local terms energy: -478.352946 where: bonds (distance) C4'-P energy: -96.493 bonds (distance) P-C4' energy: -99.809 flat angles C4'-P-C4' energy: -113.916 flat angles P-C4'-P energy: -56.598 tors. eta vs tors. theta energy: -111.536 Dist. restrs. and SS energy: 21.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1520.951602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.951602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.540293 (E_RNA) where: Base-Base interactions energy: -1074.321 where: short stacking energy: -454.550 Base-Backbone interact. energy: 2.094 local terms energy: -486.312705 where: bonds (distance) C4'-P energy: -101.542 bonds (distance) P-C4' energy: -100.141 flat angles C4'-P-C4' energy: -121.859 flat angles P-C4'-P energy: -74.468 tors. eta vs tors. theta energy: -88.304 Dist. restrs. and SS energy: 37.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1469.634366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.634366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.772360 (E_RNA) where: Base-Base interactions energy: -1064.910 where: short stacking energy: -425.060 Base-Backbone interact. energy: 6.494 local terms energy: -431.355783 where: bonds (distance) C4'-P energy: -81.157 bonds (distance) P-C4' energy: -106.979 flat angles C4'-P-C4' energy: -97.438 flat angles P-C4'-P energy: -60.988 tors. eta vs tors. theta energy: -84.793 Dist. restrs. and SS energy: 20.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1457.913960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.913960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.244122 (E_RNA) where: Base-Base interactions energy: -1050.216 where: short stacking energy: -459.063 Base-Backbone interact. energy: -1.047 local terms energy: -443.980955 where: bonds (distance) C4'-P energy: -93.598 bonds (distance) P-C4' energy: -82.012 flat angles C4'-P-C4' energy: -100.265 flat angles P-C4'-P energy: -61.609 tors. eta vs tors. theta energy: -106.496 Dist. restrs. and SS energy: 37.330 (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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1466.066266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.066266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.662629 (E_RNA) where: Base-Base interactions energy: -1038.368 where: short stacking energy: -412.754 Base-Backbone interact. energy: -1.452 local terms energy: -448.842034 where: bonds (distance) C4'-P energy: -115.525 bonds (distance) P-C4' energy: -84.538 flat angles C4'-P-C4' energy: -83.702 flat angles P-C4'-P energy: -75.377 tors. eta vs tors. theta energy: -89.699 Dist. restrs. and SS energy: 22.596 (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: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1357.175130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.175130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.609902 (E_RNA) where: Base-Base interactions energy: -956.390 where: short stacking energy: -411.195 Base-Backbone interact. energy: 0.631 local terms energy: -422.851246 where: bonds (distance) C4'-P energy: -95.717 bonds (distance) P-C4' energy: -95.455 flat angles C4'-P-C4' energy: -99.327 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -88.032 Dist. restrs. and SS energy: 21.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1247.428390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.428390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.177627 (E_RNA) where: Base-Base interactions energy: -868.625 where: short stacking energy: -358.958 Base-Backbone interact. energy: 1.627 local terms energy: -407.179629 where: bonds (distance) C4'-P energy: -85.476 bonds (distance) P-C4' energy: -99.617 flat angles C4'-P-C4' energy: -95.959 flat angles P-C4'-P energy: -49.987 tors. eta vs tors. theta energy: -76.141 Dist. restrs. and SS energy: 26.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 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: -1561.818559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.818559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.339544 (E_RNA) where: Base-Base interactions energy: -1083.735 where: short stacking energy: -469.479 Base-Backbone interact. energy: -0.862 local terms energy: -497.742150 where: bonds (distance) C4'-P energy: -98.277 bonds (distance) P-C4' energy: -108.157 flat angles C4'-P-C4' energy: -112.346 flat angles P-C4'-P energy: -66.612 tors. eta vs tors. theta energy: -112.351 Dist. restrs. and SS energy: 20.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1527.244399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.244399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.965447 (E_RNA) where: Base-Base interactions energy: -1104.318 where: short stacking energy: -474.305 Base-Backbone interact. energy: -0.913 local terms energy: -456.734386 where: bonds (distance) C4'-P energy: -99.645 bonds (distance) P-C4' energy: -84.953 flat angles C4'-P-C4' energy: -110.326 flat angles P-C4'-P energy: -57.658 tors. eta vs tors. theta energy: -104.153 Dist. restrs. and SS energy: 34.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1501.153954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.153954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.926844 (E_RNA) where: Base-Base interactions energy: -1047.192 where: short stacking energy: -444.655 Base-Backbone interact. energy: 1.042 local terms energy: -470.777242 where: bonds (distance) C4'-P energy: -98.680 bonds (distance) P-C4' energy: -96.947 flat angles C4'-P-C4' energy: -100.208 flat angles P-C4'-P energy: -78.562 tors. eta vs tors. theta energy: -96.380 Dist. restrs. and SS energy: 15.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1488.720353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.720353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.273096 (E_RNA) where: Base-Base interactions energy: -1034.525 where: short stacking energy: -448.733 Base-Backbone interact. energy: -1.704 local terms energy: -482.044644 where: bonds (distance) C4'-P energy: -113.120 bonds (distance) P-C4' energy: -87.566 flat angles C4'-P-C4' energy: -113.166 flat angles P-C4'-P energy: -62.085 tors. eta vs tors. theta energy: -106.108 Dist. restrs. and SS energy: 29.553 (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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1461.729491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.729491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.030488 (E_RNA) where: Base-Base interactions energy: -1051.893 where: short stacking energy: -423.444 Base-Backbone interact. energy: 1.146 local terms energy: -433.283038 where: bonds (distance) C4'-P energy: -87.837 bonds (distance) P-C4' energy: -102.524 flat angles C4'-P-C4' energy: -102.391 flat angles P-C4'-P energy: -53.385 tors. eta vs tors. theta energy: -87.147 Dist. restrs. and SS energy: 22.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1359.018447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.018447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.543297 (E_RNA) where: Base-Base interactions energy: -947.621 where: short stacking energy: -392.465 Base-Backbone interact. energy: -3.888 local terms energy: -433.033728 where: bonds (distance) C4'-P energy: -80.016 bonds (distance) P-C4' energy: -108.945 flat angles C4'-P-C4' energy: -84.739 flat angles P-C4'-P energy: -66.926 tors. eta vs tors. theta energy: -92.407 Dist. restrs. and SS energy: 25.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1289.023541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.023541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.281208 (E_RNA) where: Base-Base interactions energy: -918.886 where: short stacking energy: -379.282 Base-Backbone interact. energy: -1.204 local terms energy: -391.191138 where: bonds (distance) C4'-P energy: -84.266 bonds (distance) P-C4' energy: -79.193 flat angles C4'-P-C4' energy: -90.265 flat angles P-C4'-P energy: -61.612 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: 22.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1637.303269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.303269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.502078 (E_RNA) where: Base-Base interactions energy: -1172.647 where: short stacking energy: -505.481 Base-Backbone interact. energy: -1.320 local terms energy: -494.534760 where: bonds (distance) C4'-P energy: -88.000 bonds (distance) P-C4' energy: -118.006 flat angles C4'-P-C4' energy: -99.929 flat angles P-C4'-P energy: -70.309 tors. eta vs tors. theta energy: -118.290 Dist. restrs. and SS energy: 31.199 (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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1499.998058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.998058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.033187 (E_RNA) where: Base-Base interactions energy: -1064.977 where: short stacking energy: -438.052 Base-Backbone interact. energy: -2.189 local terms energy: -456.866469 where: bonds (distance) C4'-P energy: -74.996 bonds (distance) P-C4' energy: -105.280 flat angles C4'-P-C4' energy: -107.889 flat angles P-C4'-P energy: -68.152 tors. eta vs tors. theta energy: -100.549 Dist. restrs. and SS energy: 24.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1532.450265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.450265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.623826 (E_RNA) where: Base-Base interactions energy: -1078.398 where: short stacking energy: -490.230 Base-Backbone interact. energy: -4.309 local terms energy: -477.916673 where: bonds (distance) C4'-P energy: -111.508 bonds (distance) P-C4' energy: -95.761 flat angles C4'-P-C4' energy: -105.806 flat angles P-C4'-P energy: -57.860 tors. eta vs tors. theta energy: -106.981 Dist. restrs. and SS energy: 28.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1443.569740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.569740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.031651 (E_RNA) where: Base-Base interactions energy: -1029.066 where: short stacking energy: -418.029 Base-Backbone interact. energy: 0.296 local terms energy: -435.261644 where: bonds (distance) C4'-P energy: -82.015 bonds (distance) P-C4' energy: -92.738 flat angles C4'-P-C4' energy: -117.739 flat angles P-C4'-P energy: -51.384 tors. eta vs tors. theta energy: -91.386 Dist. restrs. and SS energy: 20.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1470.577288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.577288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.642102 (E_RNA) where: Base-Base interactions energy: -1080.434 where: short stacking energy: -467.126 Base-Backbone interact. energy: -2.971 local terms energy: -409.237191 where: bonds (distance) C4'-P energy: -84.843 bonds (distance) P-C4' energy: -75.807 flat angles C4'-P-C4' energy: -96.926 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -106.819 Dist. restrs. and SS energy: 22.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1322.968057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.968057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.398035 (E_RNA) where: Base-Base interactions energy: -927.354 where: short stacking energy: -408.464 Base-Backbone interact. energy: -0.293 local terms energy: -416.750682 where: bonds (distance) C4'-P energy: -89.200 bonds (distance) P-C4' energy: -80.812 flat angles C4'-P-C4' energy: -96.028 flat angles P-C4'-P energy: -55.193 tors. eta vs tors. theta energy: -95.518 Dist. restrs. and SS energy: 21.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1284.280123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.280123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.506576 (E_RNA) where: Base-Base interactions energy: -885.234 where: short stacking energy: -392.118 Base-Backbone interact. energy: -3.377 local terms energy: -412.895328 where: bonds (distance) C4'-P energy: -93.513 bonds (distance) P-C4' energy: -94.834 flat angles C4'-P-C4' energy: -85.753 flat angles P-C4'-P energy: -49.546 tors. eta vs tors. theta energy: -89.248 Dist. restrs. and SS energy: 17.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1732.720041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.720041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.424440 (E_RNA) where: Base-Base interactions energy: -1241.196 where: short stacking energy: -532.343 Base-Backbone interact. energy: -3.413 local terms energy: -518.814689 where: bonds (distance) C4'-P energy: -102.351 bonds (distance) P-C4' energy: -107.736 flat angles C4'-P-C4' energy: -118.584 flat angles P-C4'-P energy: -67.905 tors. eta vs tors. theta energy: -122.239 Dist. restrs. and SS energy: 30.704 (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: 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: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1587.340655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.340655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.196344 (E_RNA) where: Base-Base interactions energy: -1136.698 where: short stacking energy: -469.677 Base-Backbone interact. energy: -0.445 local terms energy: -477.052555 where: bonds (distance) C4'-P energy: -96.068 bonds (distance) P-C4' energy: -97.058 flat angles C4'-P-C4' energy: -113.540 flat angles P-C4'-P energy: -53.418 tors. eta vs tors. theta energy: -116.969 Dist. restrs. and SS energy: 26.856 (S_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: 14 Temperature: 1.150000 Total energy: -1482.911623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.911623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.880515 (E_RNA) where: Base-Base interactions energy: -1046.904 where: short stacking energy: -444.008 Base-Backbone interact. energy: -0.298 local terms energy: -457.678751 where: bonds (distance) C4'-P energy: -100.849 bonds (distance) P-C4' energy: -117.114 flat angles C4'-P-C4' energy: -88.499 flat angles P-C4'-P energy: -53.351 tors. eta vs tors. theta energy: -97.866 Dist. restrs. and SS energy: 21.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1483.479282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.479282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.954332 (E_RNA) where: Base-Base interactions energy: -1056.877 where: short stacking energy: -431.270 Base-Backbone interact. energy: -1.190 local terms energy: -439.886602 where: bonds (distance) C4'-P energy: -94.546 bonds (distance) P-C4' energy: -102.337 flat angles C4'-P-C4' energy: -99.024 flat angles P-C4'-P energy: -57.477 tors. eta vs tors. theta energy: -86.503 Dist. restrs. and SS energy: 14.475 (S_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: 14 Temperature: 1.250000 Total energy: -1491.868318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.868318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.092667 (E_RNA) where: Base-Base interactions energy: -1089.962 where: short stacking energy: -462.546 Base-Backbone interact. energy: 0.754 local terms energy: -424.884874 where: bonds (distance) C4'-P energy: -78.654 bonds (distance) P-C4' energy: -84.875 flat angles C4'-P-C4' energy: -98.607 flat angles P-C4'-P energy: -53.550 tors. eta vs tors. theta energy: -109.199 Dist. restrs. and SS energy: 22.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1375.968004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.968004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.567365 (E_RNA) where: Base-Base interactions energy: -949.902 where: short stacking energy: -384.499 Base-Backbone interact. energy: -1.370 local terms energy: -438.295445 where: bonds (distance) C4'-P energy: -95.085 bonds (distance) P-C4' energy: -87.563 flat angles C4'-P-C4' energy: -102.264 flat angles P-C4'-P energy: -71.388 tors. eta vs tors. theta energy: -81.996 Dist. restrs. and SS energy: 13.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1291.210938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.210938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.247614 (E_RNA) where: Base-Base interactions energy: -942.333 where: short stacking energy: -388.997 Base-Backbone interact. energy: -2.089 local terms energy: -366.825953 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -76.440 flat angles C4'-P-C4' energy: -86.912 flat angles P-C4'-P energy: -58.146 tors. eta vs tors. theta energy: -88.089 Dist. restrs. and SS energy: 20.037 (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: 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: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1730.717487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.717487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.970906 (E_RNA) where: Base-Base interactions energy: -1252.823 where: short stacking energy: -531.858 Base-Backbone interact. energy: -4.079 local terms energy: -507.069421 where: bonds (distance) C4'-P energy: -99.818 bonds (distance) P-C4' energy: -100.696 flat angles C4'-P-C4' energy: -113.971 flat angles P-C4'-P energy: -69.258 tors. eta vs tors. theta energy: -123.327 Dist. restrs. and SS energy: 33.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1618.859238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.859238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.759825 (E_RNA) where: Base-Base interactions energy: -1115.169 where: short stacking energy: -516.093 Base-Backbone interact. energy: -1.588 local terms energy: -529.002817 where: bonds (distance) C4'-P energy: -102.321 bonds (distance) P-C4' energy: -99.010 flat angles C4'-P-C4' energy: -122.410 flat angles P-C4'-P energy: -71.063 tors. eta vs tors. theta energy: -134.199 Dist. restrs. and SS energy: 26.901 (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: 15 Temperature: 1.150000 Total energy: -1548.030312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.030312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.918321 (E_RNA) where: Base-Base interactions energy: -1089.368 where: short stacking energy: -437.130 Base-Backbone interact. energy: 1.089 local terms energy: -478.638496 where: bonds (distance) C4'-P energy: -116.731 bonds (distance) P-C4' energy: -101.254 flat angles C4'-P-C4' energy: -99.075 flat angles P-C4'-P energy: -66.766 tors. eta vs tors. theta energy: -94.812 Dist. restrs. and SS energy: 18.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1431.988332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.988332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.452440 (E_RNA) where: Base-Base interactions energy: -1001.512 where: short stacking energy: -435.138 Base-Backbone interact. energy: -1.267 local terms energy: -442.673804 where: bonds (distance) C4'-P energy: -92.204 bonds (distance) P-C4' energy: -101.222 flat angles C4'-P-C4' energy: -90.881 flat angles P-C4'-P energy: -71.592 tors. eta vs tors. theta energy: -86.774 Dist. restrs. and SS energy: 13.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1540.764767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.764767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.495570 (E_RNA) where: Base-Base interactions energy: -1081.402 where: short stacking energy: -454.326 Base-Backbone interact. energy: 2.009 local terms energy: -478.102335 where: bonds (distance) C4'-P energy: -92.915 bonds (distance) P-C4' energy: -88.861 flat angles C4'-P-C4' energy: -107.734 flat angles P-C4'-P energy: -68.090 tors. eta vs tors. theta energy: -120.503 Dist. restrs. and SS energy: 16.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1366.275987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.275987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.361769 (E_RNA) where: Base-Base interactions energy: -936.918 where: short stacking energy: -398.755 Base-Backbone interact. energy: -1.050 local terms energy: -445.394357 where: bonds (distance) C4'-P energy: -94.780 bonds (distance) P-C4' energy: -85.638 flat angles C4'-P-C4' energy: -99.154 flat angles P-C4'-P energy: -65.470 tors. eta vs tors. theta energy: -100.353 Dist. restrs. and SS energy: 17.086 (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: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1336.950506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.950506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.169228 (E_RNA) where: Base-Base interactions energy: -925.321 where: short stacking energy: -383.273 Base-Backbone interact. energy: -1.890 local terms energy: -423.958211 where: bonds (distance) C4'-P energy: -90.832 bonds (distance) P-C4' energy: -101.173 flat angles C4'-P-C4' energy: -90.291 flat angles P-C4'-P energy: -54.096 tors. eta vs tors. theta energy: -87.565 Dist. restrs. and SS energy: 14.219 (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: 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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1721.000023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.000023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.647002 (E_RNA) where: Base-Base interactions energy: -1219.498 where: short stacking energy: -546.801 Base-Backbone interact. energy: -3.216 local terms energy: -533.932859 where: bonds (distance) C4'-P energy: -105.911 bonds (distance) P-C4' energy: -92.088 flat angles C4'-P-C4' energy: -120.814 flat angles P-C4'-P energy: -72.872 tors. eta vs tors. theta energy: -142.248 Dist. restrs. and SS energy: 35.647 (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: 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: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1697.295528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.295528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.521031 (E_RNA) where: Base-Base interactions energy: -1201.061 where: short stacking energy: -521.730 Base-Backbone interact. energy: -2.076 local terms energy: -519.383769 where: bonds (distance) C4'-P energy: -95.758 bonds (distance) P-C4' energy: -102.255 flat angles C4'-P-C4' energy: -117.051 flat angles P-C4'-P energy: -65.171 tors. eta vs tors. theta energy: -139.148 Dist. restrs. and SS energy: 25.226 (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: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1556.351724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.351724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.134743 (E_RNA) where: Base-Base interactions energy: -1121.920 where: short stacking energy: -472.723 Base-Backbone interact. energy: -1.111 local terms energy: -452.104035 where: bonds (distance) C4'-P energy: -94.750 bonds (distance) P-C4' energy: -88.846 flat angles C4'-P-C4' energy: -112.646 flat angles P-C4'-P energy: -53.030 tors. eta vs tors. theta energy: -102.831 Dist. restrs. and SS energy: 18.783 (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: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1578.562197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.562197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.946086 (E_RNA) where: Base-Base interactions energy: -1122.715 where: short stacking energy: -468.254 Base-Backbone interact. energy: 0.308 local terms energy: -475.539333 where: bonds (distance) C4'-P energy: -83.035 bonds (distance) P-C4' energy: -86.929 flat angles C4'-P-C4' energy: -112.213 flat angles P-C4'-P energy: -82.121 tors. eta vs tors. theta energy: -111.241 Dist. restrs. and SS energy: 19.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1393.351168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.351168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.495354 (E_RNA) where: Base-Base interactions energy: -974.075 where: short stacking energy: -388.942 Base-Backbone interact. energy: 0.554 local terms energy: -432.973818 where: bonds (distance) C4'-P energy: -91.029 bonds (distance) P-C4' energy: -93.634 flat angles C4'-P-C4' energy: -105.046 flat angles P-C4'-P energy: -63.959 tors. eta vs tors. theta energy: -79.307 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: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1364.339127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.339127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.017652 (E_RNA) where: Base-Base interactions energy: -966.490 where: short stacking energy: -417.075 Base-Backbone interact. energy: -0.990 local terms energy: -420.537273 where: bonds (distance) C4'-P energy: -90.986 bonds (distance) P-C4' energy: -77.115 flat angles C4'-P-C4' energy: -97.191 flat angles P-C4'-P energy: -62.794 tors. eta vs tors. theta energy: -92.452 Dist. restrs. and SS energy: 23.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1307.237688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.237688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.970891 (E_RNA) where: Base-Base interactions energy: -949.505 where: short stacking energy: -373.076 Base-Backbone interact. energy: -1.942 local terms energy: -381.524013 where: bonds (distance) C4'-P energy: -87.534 bonds (distance) P-C4' energy: -91.511 flat angles C4'-P-C4' energy: -87.365 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -72.139 Dist. restrs. and SS energy: 25.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1753.181089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.181089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.710924 (E_RNA) where: Base-Base interactions energy: -1242.364 where: short stacking energy: -537.789 Base-Backbone interact. energy: -1.590 local terms energy: -542.757619 where: bonds (distance) C4'-P energy: -115.325 bonds (distance) P-C4' energy: -109.671 flat angles C4'-P-C4' energy: -119.359 flat angles P-C4'-P energy: -73.976 tors. eta vs tors. theta energy: -124.425 Dist. restrs. and SS energy: 33.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1703.320565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.320565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.050691 (E_RNA) where: Base-Base interactions energy: -1183.516 where: short stacking energy: -527.933 Base-Backbone interact. energy: -0.960 local terms energy: -540.574589 where: bonds (distance) C4'-P energy: -96.662 bonds (distance) P-C4' energy: -120.179 flat angles C4'-P-C4' energy: -123.538 flat angles P-C4'-P energy: -70.732 tors. eta vs tors. theta energy: -129.464 Dist. restrs. and SS energy: 21.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1640.745236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.745236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.305232 (E_RNA) where: Base-Base interactions energy: -1187.295 where: short stacking energy: -501.564 Base-Backbone interact. energy: -2.232 local terms energy: -465.778724 where: bonds (distance) C4'-P energy: -92.461 bonds (distance) P-C4' energy: -87.527 flat angles C4'-P-C4' energy: -122.254 flat angles P-C4'-P energy: -48.126 tors. eta vs tors. theta energy: -115.411 Dist. restrs. and SS energy: 14.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1523.929709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.929709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.593229 (E_RNA) where: Base-Base interactions energy: -1084.210 where: short stacking energy: -462.272 Base-Backbone interact. energy: 1.365 local terms energy: -450.748713 where: bonds (distance) C4'-P energy: -90.782 bonds (distance) P-C4' energy: -91.662 flat angles C4'-P-C4' energy: -103.356 flat angles P-C4'-P energy: -69.339 tors. eta vs tors. theta energy: -95.610 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: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1432.564890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.564890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.587060 (E_RNA) where: Base-Base interactions energy: -991.336 where: short stacking energy: -426.063 Base-Backbone interact. energy: -1.875 local terms energy: -456.376450 where: bonds (distance) C4'-P energy: -95.762 bonds (distance) P-C4' energy: -89.108 flat angles C4'-P-C4' energy: -114.997 flat angles P-C4'-P energy: -60.022 tors. eta vs tors. theta energy: -96.487 Dist. restrs. and SS energy: 17.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1370.462110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.462110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.322560 (E_RNA) where: Base-Base interactions energy: -963.694 where: short stacking energy: -405.425 Base-Backbone interact. energy: -1.619 local terms energy: -423.009720 where: bonds (distance) C4'-P energy: -84.253 bonds (distance) P-C4' energy: -102.275 flat angles C4'-P-C4' energy: -101.073 flat angles P-C4'-P energy: -48.457 tors. eta vs tors. theta energy: -86.952 Dist. restrs. and SS energy: 17.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1348.225557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.225557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.192567 (E_RNA) where: Base-Base interactions energy: -964.070 where: short stacking energy: -368.743 Base-Backbone interact. energy: 4.306 local terms energy: -408.428272 where: bonds (distance) C4'-P energy: -68.849 bonds (distance) P-C4' energy: -92.979 flat angles C4'-P-C4' energy: -95.811 flat angles P-C4'-P energy: -59.065 tors. eta vs tors. theta energy: -91.724 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: 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: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1773.699481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.699481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.193752 (E_RNA) where: Base-Base interactions energy: -1264.394 where: short stacking energy: -545.942 Base-Backbone interact. energy: -3.261 local terms energy: -532.538485 where: bonds (distance) C4'-P energy: -90.100 bonds (distance) P-C4' energy: -105.834 flat angles C4'-P-C4' energy: -125.973 flat angles P-C4'-P energy: -70.193 tors. eta vs tors. theta energy: -140.439 Dist. restrs. and SS energy: 26.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1692.360456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.360456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.498355 (E_RNA) where: Base-Base interactions energy: -1186.461 where: short stacking energy: -518.998 Base-Backbone interact. energy: -3.494 local terms energy: -539.543089 where: bonds (distance) C4'-P energy: -99.014 bonds (distance) P-C4' energy: -108.000 flat angles C4'-P-C4' energy: -114.886 flat angles P-C4'-P energy: -83.935 tors. eta vs tors. theta energy: -133.709 Dist. restrs. and SS energy: 37.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1729.291289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.291289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.608651 (E_RNA) where: Base-Base interactions energy: -1238.974 where: short stacking energy: -535.433 Base-Backbone interact. energy: -0.058 local terms energy: -503.576638 where: bonds (distance) C4'-P energy: -103.499 bonds (distance) P-C4' energy: -93.232 flat angles C4'-P-C4' energy: -117.344 flat angles P-C4'-P energy: -59.415 tors. eta vs tors. theta energy: -130.086 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: 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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1501.893001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.893001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.658757 (E_RNA) where: Base-Base interactions energy: -1075.892 where: short stacking energy: -422.090 Base-Backbone interact. energy: -0.193 local terms energy: -434.573759 where: bonds (distance) C4'-P energy: -101.095 bonds (distance) P-C4' energy: -104.897 flat angles C4'-P-C4' energy: -101.014 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -87.975 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1399.245028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.245028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.531458 (E_RNA) where: Base-Base interactions energy: -985.397 where: short stacking energy: -431.668 Base-Backbone interact. energy: -0.340 local terms energy: -429.795021 where: bonds (distance) C4'-P energy: -89.493 bonds (distance) P-C4' energy: -92.579 flat angles C4'-P-C4' energy: -98.661 flat angles P-C4'-P energy: -68.847 tors. eta vs tors. theta energy: -80.214 Dist. restrs. and SS energy: 16.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1352.129394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.129394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.508845 (E_RNA) where: Base-Base interactions energy: -962.232 where: short stacking energy: -401.294 Base-Backbone interact. energy: -1.417 local terms energy: -414.859603 where: bonds (distance) C4'-P energy: -90.528 bonds (distance) P-C4' energy: -86.335 flat angles C4'-P-C4' energy: -99.505 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -103.283 Dist. restrs. and SS energy: 26.379 (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: 18 Temperature: 1.350000 Total energy: -1325.116474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.116474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.242280 (E_RNA) where: Base-Base interactions energy: -921.486 where: short stacking energy: -405.273 Base-Backbone interact. energy: -2.200 local terms energy: -418.555720 where: bonds (distance) C4'-P energy: -98.370 bonds (distance) P-C4' energy: -93.462 flat angles C4'-P-C4' energy: -94.155 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -90.134 Dist. restrs. and SS energy: 17.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1817.258929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.258929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.823383 (E_RNA) where: Base-Base interactions energy: -1295.506 where: short stacking energy: -557.782 Base-Backbone interact. energy: -2.984 local terms energy: -545.333186 where: bonds (distance) C4'-P energy: -108.169 bonds (distance) P-C4' energy: -97.241 flat angles C4'-P-C4' energy: -117.282 flat angles P-C4'-P energy: -79.980 tors. eta vs tors. theta energy: -142.661 Dist. restrs. and SS energy: 26.564 (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: 19 Temperature: 1.050000 Total energy: -1750.203422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.203422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.257457 (E_RNA) where: Base-Base interactions energy: -1240.467 where: short stacking energy: -510.721 Base-Backbone interact. energy: -1.183 local terms energy: -523.607082 where: bonds (distance) C4'-P energy: -88.105 bonds (distance) P-C4' energy: -107.988 flat angles C4'-P-C4' energy: -121.435 flat angles P-C4'-P energy: -87.029 tors. eta vs tors. theta energy: -119.051 Dist. restrs. and SS energy: 15.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1639.493892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.493892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.901886 (E_RNA) where: Base-Base interactions energy: -1153.788 where: short stacking energy: -477.184 Base-Backbone interact. energy: -4.498 local terms energy: -512.615702 where: bonds (distance) C4'-P energy: -98.666 bonds (distance) P-C4' energy: -98.194 flat angles C4'-P-C4' energy: -118.059 flat angles P-C4'-P energy: -76.176 tors. eta vs tors. theta energy: -121.521 Dist. restrs. and SS energy: 31.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1628.087533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.087533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.233872 (E_RNA) where: Base-Base interactions energy: -1157.384 where: short stacking energy: -479.007 Base-Backbone interact. energy: -3.577 local terms energy: -479.272998 where: bonds (distance) C4'-P energy: -95.999 bonds (distance) P-C4' energy: -106.278 flat angles C4'-P-C4' energy: -108.900 flat angles P-C4'-P energy: -73.039 tors. eta vs tors. theta energy: -95.057 Dist. restrs. and SS energy: 12.146 (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: 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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1442.604503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.604503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.667182 (E_RNA) where: Base-Base interactions energy: -1014.945 where: short stacking energy: -429.430 Base-Backbone interact. energy: -0.073 local terms energy: -443.649094 where: bonds (distance) C4'-P energy: -94.606 bonds (distance) P-C4' energy: -82.586 flat angles C4'-P-C4' energy: -87.554 flat angles P-C4'-P energy: -73.418 tors. eta vs tors. theta energy: -105.485 Dist. restrs. and SS energy: 16.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1401.513329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.513329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.113097 (E_RNA) where: Base-Base interactions energy: -986.158 where: short stacking energy: -427.380 Base-Backbone interact. energy: -1.821 local terms energy: -435.133411 where: bonds (distance) C4'-P energy: -84.256 bonds (distance) P-C4' energy: -99.108 flat angles C4'-P-C4' energy: -106.564 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -89.766 Dist. restrs. and SS energy: 21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1298.618763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.618763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.090294 (E_RNA) where: Base-Base interactions energy: -912.280 where: short stacking energy: -386.476 Base-Backbone interact. energy: 8.341 local terms energy: -418.151660 where: bonds (distance) C4'-P energy: -97.806 bonds (distance) P-C4' energy: -115.166 flat angles C4'-P-C4' energy: -88.340 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -79.964 Dist. restrs. and SS energy: 23.472 (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: 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: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1822.765195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.765195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.873693 (E_RNA) where: Base-Base interactions energy: -1272.664 where: short stacking energy: -554.626 Base-Backbone interact. energy: -2.534 local terms energy: -571.675606 where: bonds (distance) C4'-P energy: -115.773 bonds (distance) P-C4' energy: -118.459 flat angles C4'-P-C4' energy: -124.308 flat angles P-C4'-P energy: -74.330 tors. eta vs tors. theta energy: -138.807 Dist. restrs. and SS energy: 24.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1760.743807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.743807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.988105 (E_RNA) where: Base-Base interactions energy: -1272.417 where: short stacking energy: -541.320 Base-Backbone interact. energy: 0.771 local terms energy: -507.341629 where: bonds (distance) C4'-P energy: -91.379 bonds (distance) P-C4' energy: -97.040 flat angles C4'-P-C4' energy: -114.308 flat angles P-C4'-P energy: -68.493 tors. eta vs tors. theta energy: -136.122 Dist. restrs. and SS energy: 18.244 (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: 20 Temperature: 1.100000 Total energy: -1607.198978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.198978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.262810 (E_RNA) where: Base-Base interactions energy: -1144.750 where: short stacking energy: -504.819 Base-Backbone interact. energy: -0.380 local terms energy: -501.133636 where: bonds (distance) C4'-P energy: -97.264 bonds (distance) P-C4' energy: -106.222 flat angles C4'-P-C4' energy: -105.581 flat angles P-C4'-P energy: -70.558 tors. eta vs tors. theta energy: -121.509 Dist. restrs. and SS energy: 39.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1621.210798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.210798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.402763 (E_RNA) where: Base-Base interactions energy: -1166.595 where: short stacking energy: -482.356 Base-Backbone interact. energy: -2.351 local terms energy: -461.456653 where: bonds (distance) C4'-P energy: -95.612 bonds (distance) P-C4' energy: -101.068 flat angles C4'-P-C4' energy: -101.762 flat angles P-C4'-P energy: -58.316 tors. eta vs tors. theta energy: -104.699 Dist. restrs. and SS energy: 9.192 (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: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1490.904506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.904506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.899019 (E_RNA) where: Base-Base interactions energy: -1051.256 where: short stacking energy: -459.972 Base-Backbone interact. energy: -0.518 local terms energy: -461.125614 where: bonds (distance) C4'-P energy: -79.215 bonds (distance) P-C4' energy: -85.761 flat angles C4'-P-C4' energy: -99.762 flat angles P-C4'-P energy: -74.648 tors. eta vs tors. theta energy: -121.739 Dist. restrs. and SS energy: 21.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1493.586027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.586027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.754967 (E_RNA) where: Base-Base interactions energy: -1071.030 where: short stacking energy: -449.137 Base-Backbone interact. energy: 2.554 local terms energy: -441.278273 where: bonds (distance) C4'-P energy: -85.547 bonds (distance) P-C4' energy: -97.989 flat angles C4'-P-C4' energy: -89.364 flat angles P-C4'-P energy: -60.565 tors. eta vs tors. theta energy: -107.813 Dist. restrs. and SS energy: 16.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1427.308687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.308687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.595931 (E_RNA) where: Base-Base interactions energy: -1003.118 where: short stacking energy: -436.845 Base-Backbone interact. energy: 0.180 local terms energy: -448.657863 where: bonds (distance) C4'-P energy: -85.437 bonds (distance) P-C4' energy: -94.318 flat angles C4'-P-C4' energy: -94.422 flat angles P-C4'-P energy: -64.764 tors. eta vs tors. theta energy: -109.717 Dist. restrs. and SS energy: 24.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1344.484437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.484437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.935881 (E_RNA) where: Base-Base interactions energy: -939.811 where: short stacking energy: -383.510 Base-Backbone interact. energy: 2.038 local terms energy: -421.163483 where: bonds (distance) C4'-P energy: -90.853 bonds (distance) P-C4' energy: -79.463 flat angles C4'-P-C4' energy: -96.120 flat angles P-C4'-P energy: -63.044 tors. eta vs tors. theta energy: -91.683 Dist. restrs. and SS energy: 14.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1769.647231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.647231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.244754 (E_RNA) where: Base-Base interactions energy: -1278.264 where: short stacking energy: -546.559 Base-Backbone interact. energy: -1.318 local terms energy: -513.663119 where: bonds (distance) C4'-P energy: -88.282 bonds (distance) P-C4' energy: -104.431 flat angles C4'-P-C4' energy: -117.756 flat angles P-C4'-P energy: -71.722 tors. eta vs tors. theta energy: -131.473 Dist. restrs. and SS energy: 23.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1821.956821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.956821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.580712 (E_RNA) where: Base-Base interactions energy: -1295.128 where: short stacking energy: -540.003 Base-Backbone interact. energy: -2.150 local terms energy: -536.303415 where: bonds (distance) C4'-P energy: -102.797 bonds (distance) P-C4' energy: -100.684 flat angles C4'-P-C4' energy: -119.313 flat angles P-C4'-P energy: -72.380 tors. eta vs tors. theta energy: -141.129 Dist. restrs. and SS energy: 11.624 (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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1674.725601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.725601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.155900 (E_RNA) where: Base-Base interactions energy: -1195.345 where: short stacking energy: -520.318 Base-Backbone interact. energy: -3.497 local terms energy: -508.314197 where: bonds (distance) C4'-P energy: -99.589 bonds (distance) P-C4' energy: -94.268 flat angles C4'-P-C4' energy: -113.741 flat angles P-C4'-P energy: -62.641 tors. eta vs tors. theta energy: -138.074 Dist. restrs. and SS energy: 32.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1624.073915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.073915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.884827 (E_RNA) where: Base-Base interactions energy: -1175.678 where: short stacking energy: -495.461 Base-Backbone interact. energy: -0.764 local terms energy: -455.442764 where: bonds (distance) C4'-P energy: -79.859 bonds (distance) P-C4' energy: -89.702 flat angles C4'-P-C4' energy: -113.650 flat angles P-C4'-P energy: -57.788 tors. eta vs tors. theta energy: -114.444 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1468.615422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.615422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.416314 (E_RNA) where: Base-Base interactions energy: -1030.226 where: short stacking energy: -457.957 Base-Backbone interact. energy: -0.898 local terms energy: -462.292363 where: bonds (distance) C4'-P energy: -91.630 bonds (distance) P-C4' energy: -93.837 flat angles C4'-P-C4' energy: -106.449 flat angles P-C4'-P energy: -66.003 tors. eta vs tors. theta energy: -104.375 Dist. restrs. and SS energy: 24.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1465.983334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.983334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.478561 (E_RNA) where: Base-Base interactions energy: -1012.957 where: short stacking energy: -441.609 Base-Backbone interact. energy: -3.844 local terms energy: -465.677250 where: bonds (distance) C4'-P energy: -104.533 bonds (distance) P-C4' energy: -87.860 flat angles C4'-P-C4' energy: -94.942 flat angles P-C4'-P energy: -76.253 tors. eta vs tors. theta energy: -102.090 Dist. restrs. and SS energy: 16.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1428.326707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.326707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.556977 (E_RNA) where: Base-Base interactions energy: -1001.536 where: short stacking energy: -422.297 Base-Backbone interact. energy: 10.550 local terms energy: -448.571317 where: bonds (distance) C4'-P energy: -89.656 bonds (distance) P-C4' energy: -101.052 flat angles C4'-P-C4' energy: -92.148 flat angles P-C4'-P energy: -63.452 tors. eta vs tors. theta energy: -102.264 Dist. restrs. and SS energy: 11.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1345.221665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.221665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.618325 (E_RNA) where: Base-Base interactions energy: -978.056 where: short stacking energy: -397.698 Base-Backbone interact. energy: 0.384 local terms energy: -383.946056 where: bonds (distance) C4'-P energy: -82.842 bonds (distance) P-C4' energy: -78.899 flat angles C4'-P-C4' energy: -89.164 flat angles P-C4'-P energy: -57.681 tors. eta vs tors. theta energy: -75.360 Dist. restrs. and SS energy: 16.397 (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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1941.060961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.060961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.158679 (E_RNA) where: Base-Base interactions energy: -1379.167 where: short stacking energy: -582.504 Base-Backbone interact. energy: 1.036 local terms energy: -580.027249 where: bonds (distance) C4'-P energy: -107.982 bonds (distance) P-C4' energy: -114.923 flat angles C4'-P-C4' energy: -124.677 flat angles P-C4'-P energy: -79.670 tors. eta vs tors. theta energy: -152.775 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: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1958.831653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.831653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.509639 (E_RNA) where: Base-Base interactions energy: -1382.975 where: short stacking energy: -586.966 Base-Backbone interact. energy: -3.857 local terms energy: -587.677353 where: bonds (distance) C4'-P energy: -107.089 bonds (distance) P-C4' energy: -123.017 flat angles C4'-P-C4' energy: -112.369 flat angles P-C4'-P energy: -87.890 tors. eta vs tors. theta energy: -157.314 Dist. restrs. and SS energy: 15.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1884.719499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.719499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.447789 (E_RNA) where: Base-Base interactions energy: -1358.505 where: short stacking energy: -598.474 Base-Backbone interact. energy: -1.673 local terms energy: -535.269434 where: bonds (distance) C4'-P energy: -97.423 bonds (distance) P-C4' energy: -110.063 flat angles C4'-P-C4' energy: -107.750 flat angles P-C4'-P energy: -73.944 tors. eta vs tors. theta energy: -146.088 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: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1770.031581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.031581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.091857 (E_RNA) where: Base-Base interactions energy: -1282.240 where: short stacking energy: -541.741 Base-Backbone interact. energy: 1.312 local terms energy: -517.163741 where: bonds (distance) C4'-P energy: -90.659 bonds (distance) P-C4' energy: -100.129 flat angles C4'-P-C4' energy: -116.428 flat angles P-C4'-P energy: -68.783 tors. eta vs tors. theta energy: -141.165 Dist. restrs. and SS energy: 28.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1716.197134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.197134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.132962 (E_RNA) where: Base-Base interactions energy: -1241.803 where: short stacking energy: -514.357 Base-Backbone interact. energy: 5.043 local terms energy: -488.372708 where: bonds (distance) C4'-P energy: -104.398 bonds (distance) P-C4' energy: -111.362 flat angles C4'-P-C4' energy: -104.953 flat angles P-C4'-P energy: -59.659 tors. eta vs tors. theta energy: -108.000 Dist. restrs. and SS energy: 8.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1574.219621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.219621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.246222 (E_RNA) where: Base-Base interactions energy: -1128.459 where: short stacking energy: -502.813 Base-Backbone interact. energy: -3.069 local terms energy: -487.718224 where: bonds (distance) C4'-P energy: -97.258 bonds (distance) P-C4' energy: -80.375 flat angles C4'-P-C4' energy: -117.595 flat angles P-C4'-P energy: -65.270 tors. eta vs tors. theta energy: -127.220 Dist. restrs. and SS energy: 45.027 (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: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1517.813562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.813562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.453476 (E_RNA) where: Base-Base interactions energy: -1058.817 where: short stacking energy: -477.634 Base-Backbone interact. energy: -0.417 local terms energy: -472.219201 where: bonds (distance) C4'-P energy: -100.119 bonds (distance) P-C4' energy: -103.217 flat angles C4'-P-C4' energy: -94.999 flat angles P-C4'-P energy: -61.596 tors. eta vs tors. theta energy: -112.288 Dist. restrs. and SS energy: 13.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1419.745269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.745269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.955020 (E_RNA) where: Base-Base interactions energy: -1031.434 where: short stacking energy: -437.686 Base-Backbone interact. energy: 2.533 local terms energy: -425.054196 where: bonds (distance) C4'-P energy: -81.954 bonds (distance) P-C4' energy: -80.355 flat angles C4'-P-C4' energy: -95.238 flat angles P-C4'-P energy: -74.489 tors. eta vs tors. theta energy: -93.019 Dist. restrs. and SS energy: 34.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1456.424835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.424835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.256195 (E_RNA) where: Base-Base interactions energy: -1029.070 where: short stacking energy: -431.017 Base-Backbone interact. energy: -1.909 local terms energy: -434.277744 where: bonds (distance) C4'-P energy: -78.096 bonds (distance) P-C4' energy: -87.887 flat angles C4'-P-C4' energy: -102.121 flat angles P-C4'-P energy: -60.966 tors. eta vs tors. theta energy: -105.208 Dist. restrs. and SS energy: 8.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1320.859114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.859114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.115285 (E_RNA) where: Base-Base interactions energy: -971.411 where: short stacking energy: -382.453 Base-Backbone interact. energy: -1.972 local terms energy: -357.731853 where: bonds (distance) C4'-P energy: -64.318 bonds (distance) P-C4' energy: -89.669 flat angles C4'-P-C4' energy: -86.394 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -84.783 Dist. restrs. and SS energy: 10.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1944.797446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.797446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.660650 (E_RNA) where: Base-Base interactions energy: -1357.738 where: short stacking energy: -582.666 Base-Backbone interact. energy: -2.288 local terms energy: -595.634180 where: bonds (distance) C4'-P energy: -121.285 bonds (distance) P-C4' energy: -110.761 flat angles C4'-P-C4' energy: -122.951 flat angles P-C4'-P energy: -89.801 tors. eta vs tors. theta energy: -150.838 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1962.965078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.965078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.267748 (E_RNA) where: Base-Base interactions energy: -1399.010 where: short stacking energy: -586.356 Base-Backbone interact. energy: -0.928 local terms energy: -574.329556 where: bonds (distance) C4'-P energy: -101.725 bonds (distance) P-C4' energy: -109.989 flat angles C4'-P-C4' energy: -129.525 flat angles P-C4'-P energy: -83.361 tors. eta vs tors. theta energy: -149.730 Dist. restrs. and SS energy: 11.303 (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: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1900.654850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.654850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.280751 (E_RNA) where: Base-Base interactions energy: -1333.104 where: short stacking energy: -568.850 Base-Backbone interact. energy: -2.143 local terms energy: -578.034088 where: bonds (distance) C4'-P energy: -100.249 bonds (distance) P-C4' energy: -117.884 flat angles C4'-P-C4' energy: -124.232 flat angles P-C4'-P energy: -87.161 tors. eta vs tors. theta energy: -148.508 Dist. restrs. and SS energy: 12.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1733.136324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.136324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.500113 (E_RNA) where: Base-Base interactions energy: -1225.662 where: short stacking energy: -537.623 Base-Backbone interact. energy: -3.521 local terms energy: -536.316512 where: bonds (distance) C4'-P energy: -105.797 bonds (distance) P-C4' energy: -104.224 flat angles C4'-P-C4' energy: -120.133 flat angles P-C4'-P energy: -73.400 tors. eta vs tors. theta energy: -132.763 Dist. restrs. and SS energy: 32.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1698.853167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.853167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.312156 (E_RNA) where: Base-Base interactions energy: -1211.494 where: short stacking energy: -494.227 Base-Backbone interact. energy: 0.586 local terms energy: -500.404211 where: bonds (distance) C4'-P energy: -92.148 bonds (distance) P-C4' energy: -114.228 flat angles C4'-P-C4' energy: -122.003 flat angles P-C4'-P energy: -64.603 tors. eta vs tors. theta energy: -107.422 Dist. restrs. and SS energy: 12.459 (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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1552.434641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.434641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.363266 (E_RNA) where: Base-Base interactions energy: -1104.017 where: short stacking energy: -471.776 Base-Backbone interact. energy: 0.646 local terms energy: -462.992032 where: bonds (distance) C4'-P energy: -98.111 bonds (distance) P-C4' energy: -103.597 flat angles C4'-P-C4' energy: -98.872 flat angles P-C4'-P energy: -59.591 tors. eta vs tors. theta energy: -102.822 Dist. restrs. and SS energy: 13.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1541.879976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.879976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.325518 (E_RNA) where: Base-Base interactions energy: -1110.568 where: short stacking energy: -470.481 Base-Backbone interact. energy: -0.108 local terms energy: -467.649408 where: bonds (distance) C4'-P energy: -85.010 bonds (distance) P-C4' energy: -85.377 flat angles C4'-P-C4' energy: -112.732 flat angles P-C4'-P energy: -69.190 tors. eta vs tors. theta energy: -115.340 Dist. restrs. and SS energy: 36.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1551.371271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.371271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.747936 (E_RNA) where: Base-Base interactions energy: -1095.515 where: short stacking energy: -453.758 Base-Backbone interact. energy: -4.128 local terms energy: -470.104438 where: bonds (distance) C4'-P energy: -95.145 bonds (distance) P-C4' energy: -85.660 flat angles C4'-P-C4' energy: -103.321 flat angles P-C4'-P energy: -67.713 tors. eta vs tors. theta energy: -118.265 Dist. restrs. and SS energy: 18.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1360.621334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.621334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.145151 (E_RNA) where: Base-Base interactions energy: -965.071 where: short stacking energy: -411.981 Base-Backbone interact. energy: 1.856 local terms energy: -420.929918 where: bonds (distance) C4'-P energy: -100.471 bonds (distance) P-C4' energy: -96.432 flat angles C4'-P-C4' energy: -86.811 flat angles P-C4'-P energy: -45.850 tors. eta vs tors. theta energy: -91.366 Dist. restrs. and SS energy: 23.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1350.519098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.519098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.082929 (E_RNA) where: Base-Base interactions energy: -985.136 where: short stacking energy: -412.538 Base-Backbone interact. energy: 2.165 local terms energy: -388.112016 where: bonds (distance) C4'-P energy: -93.484 bonds (distance) P-C4' energy: -72.954 flat angles C4'-P-C4' energy: -96.691 flat angles P-C4'-P energy: -52.868 tors. eta vs tors. theta energy: -72.115 Dist. restrs. and SS energy: 20.564 (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: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1990.316283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.316283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.099072 (E_RNA) where: Base-Base interactions energy: -1397.934 where: short stacking energy: -611.361 Base-Backbone interact. energy: -2.380 local terms energy: -603.785060 where: bonds (distance) C4'-P energy: -125.249 bonds (distance) P-C4' energy: -115.089 flat angles C4'-P-C4' energy: -132.958 flat angles P-C4'-P energy: -78.015 tors. eta vs tors. theta energy: -152.475 Dist. restrs. and SS energy: 13.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1925.275502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.275502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.690403 (E_RNA) where: Base-Base interactions energy: -1376.434 where: short stacking energy: -576.008 Base-Backbone interact. energy: -2.785 local terms energy: -556.471999 where: bonds (distance) C4'-P energy: -100.103 bonds (distance) P-C4' energy: -103.595 flat angles C4'-P-C4' energy: -127.856 flat angles P-C4'-P energy: -81.375 tors. eta vs tors. theta energy: -143.544 Dist. restrs. and SS energy: 10.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1898.133132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.133132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.514834 (E_RNA) where: Base-Base interactions energy: -1363.252 where: short stacking energy: -567.549 Base-Backbone interact. energy: -4.796 local terms energy: -545.466329 where: bonds (distance) C4'-P energy: -103.486 bonds (distance) P-C4' energy: -100.832 flat angles C4'-P-C4' energy: -115.735 flat angles P-C4'-P energy: -77.578 tors. eta vs tors. theta energy: -147.835 Dist. restrs. and SS energy: 15.382 (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: 24 Temperature: 1.050000 Total energy: -1813.934444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.934444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.220309 (E_RNA) where: Base-Base interactions energy: -1322.519 where: short stacking energy: -576.742 Base-Backbone interact. energy: 0.641 local terms energy: -526.342461 where: bonds (distance) C4'-P energy: -106.660 bonds (distance) P-C4' energy: -92.779 flat angles C4'-P-C4' energy: -113.520 flat angles P-C4'-P energy: -74.839 tors. eta vs tors. theta energy: -138.544 Dist. restrs. and SS energy: 34.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1722.266576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.266576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.255275 (E_RNA) where: Base-Base interactions energy: -1220.006 where: short stacking energy: -521.220 Base-Backbone interact. energy: 3.470 local terms energy: -515.719411 where: bonds (distance) C4'-P energy: -103.561 bonds (distance) P-C4' energy: -100.348 flat angles C4'-P-C4' energy: -112.863 flat angles P-C4'-P energy: -70.856 tors. eta vs tors. theta energy: -128.091 Dist. restrs. and SS energy: 9.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1555.265248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.265248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.686306 (E_RNA) where: Base-Base interactions energy: -1107.501 where: short stacking energy: -511.338 Base-Backbone interact. energy: 1.532 local terms energy: -462.717522 where: bonds (distance) C4'-P energy: -84.726 bonds (distance) P-C4' energy: -92.309 flat angles C4'-P-C4' energy: -99.232 flat angles P-C4'-P energy: -58.129 tors. eta vs tors. theta energy: -128.321 Dist. restrs. and SS energy: 13.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1505.839953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.839953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.385652 (E_RNA) where: Base-Base interactions energy: -1117.105 where: short stacking energy: -491.139 Base-Backbone interact. energy: -2.652 local terms energy: -425.629210 where: bonds (distance) C4'-P energy: -70.254 bonds (distance) P-C4' energy: -85.595 flat angles C4'-P-C4' energy: -101.323 flat angles P-C4'-P energy: -57.505 tors. eta vs tors. theta energy: -110.952 Dist. restrs. and SS energy: 39.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1547.596088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.596088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.105085 (E_RNA) where: Base-Base interactions energy: -1089.644 where: short stacking energy: -454.731 Base-Backbone interact. energy: 5.132 local terms energy: -480.592889 where: bonds (distance) C4'-P energy: -93.597 bonds (distance) P-C4' energy: -77.577 flat angles C4'-P-C4' energy: -113.347 flat angles P-C4'-P energy: -80.146 tors. eta vs tors. theta energy: -115.926 Dist. restrs. and SS energy: 17.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1415.045281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.045281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.608940 (E_RNA) where: Base-Base interactions energy: -1008.408 where: short stacking energy: -428.595 Base-Backbone interact. energy: -2.097 local terms energy: -427.104392 where: bonds (distance) C4'-P energy: -75.464 bonds (distance) P-C4' energy: -104.929 flat angles C4'-P-C4' energy: -97.272 flat angles P-C4'-P energy: -58.244 tors. eta vs tors. theta energy: -91.196 Dist. restrs. and SS energy: 22.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1343.578734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.578734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.285430 (E_RNA) where: Base-Base interactions energy: -984.227 where: short stacking energy: -416.771 Base-Backbone interact. energy: -1.595 local terms energy: -374.463413 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -78.429 flat angles C4'-P-C4' energy: -75.967 flat angles P-C4'-P energy: -67.462 tors. eta vs tors. theta energy: -89.278 Dist. restrs. and SS energy: 16.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1981.504695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.504695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.984278 (E_RNA) where: Base-Base interactions energy: -1408.245 where: short stacking energy: -606.915 Base-Backbone interact. energy: 2.157 local terms energy: -593.895924 where: bonds (distance) C4'-P energy: -101.955 bonds (distance) P-C4' energy: -122.572 flat angles C4'-P-C4' energy: -128.489 flat angles P-C4'-P energy: -91.948 tors. eta vs tors. theta energy: -148.932 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: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1967.280054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.280054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.692579 (E_RNA) where: Base-Base interactions energy: -1417.168 where: short stacking energy: -567.779 Base-Backbone interact. energy: -2.967 local terms energy: -564.558533 where: bonds (distance) C4'-P energy: -113.206 bonds (distance) P-C4' energy: -113.418 flat angles C4'-P-C4' energy: -119.022 flat angles P-C4'-P energy: -79.469 tors. eta vs tors. theta energy: -139.443 Dist. restrs. and SS energy: 17.413 (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: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1893.634384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.634384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.704200 (E_RNA) where: Base-Base interactions energy: -1344.371 where: short stacking energy: -551.370 Base-Backbone interact. energy: -3.176 local terms energy: -559.158066 where: bonds (distance) C4'-P energy: -111.952 bonds (distance) P-C4' energy: -113.227 flat angles C4'-P-C4' energy: -115.561 flat angles P-C4'-P energy: -75.785 tors. eta vs tors. theta energy: -142.632 Dist. restrs. and SS energy: 13.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1771.557292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.557292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.787144 (E_RNA) where: Base-Base interactions energy: -1274.570 where: short stacking energy: -534.077 Base-Backbone interact. energy: -1.387 local terms energy: -528.830797 where: bonds (distance) C4'-P energy: -102.471 bonds (distance) P-C4' energy: -100.822 flat angles C4'-P-C4' energy: -118.148 flat angles P-C4'-P energy: -73.025 tors. eta vs tors. theta energy: -134.365 Dist. restrs. and SS energy: 33.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1747.238764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.238764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.703585 (E_RNA) where: Base-Base interactions energy: -1267.594 where: short stacking energy: -522.239 Base-Backbone interact. energy: 7.364 local terms energy: -495.473406 where: bonds (distance) C4'-P energy: -101.194 bonds (distance) P-C4' energy: -102.194 flat angles C4'-P-C4' energy: -112.696 flat angles P-C4'-P energy: -65.210 tors. eta vs tors. theta energy: -114.181 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1589.303818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.303818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.689562 (E_RNA) where: Base-Base interactions energy: -1149.813 where: short stacking energy: -484.563 Base-Backbone interact. energy: -2.132 local terms energy: -472.744894 where: bonds (distance) C4'-P energy: -96.667 bonds (distance) P-C4' energy: -89.056 flat angles C4'-P-C4' energy: -106.202 flat angles P-C4'-P energy: -59.476 tors. eta vs tors. theta energy: -121.344 Dist. restrs. and SS energy: 35.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1567.896894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.896894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.835698 (E_RNA) where: Base-Base interactions energy: -1107.777 where: short stacking energy: -484.752 Base-Backbone interact. energy: 0.214 local terms energy: -477.273147 where: bonds (distance) C4'-P energy: -88.945 bonds (distance) P-C4' energy: -104.932 flat angles C4'-P-C4' energy: -95.568 flat angles P-C4'-P energy: -71.259 tors. eta vs tors. theta energy: -116.568 Dist. restrs. and SS energy: 16.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1595.621151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.621151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.155001 (E_RNA) where: Base-Base interactions energy: -1124.880 where: short stacking energy: -493.301 Base-Backbone interact. energy: 1.323 local terms energy: -484.597917 where: bonds (distance) C4'-P energy: -90.040 bonds (distance) P-C4' energy: -108.507 flat angles C4'-P-C4' energy: -104.085 flat angles P-C4'-P energy: -57.324 tors. eta vs tors. theta energy: -124.642 Dist. restrs. and SS energy: 12.534 (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: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1410.505651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.505651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.257871 (E_RNA) where: Base-Base interactions energy: -1019.508 where: short stacking energy: -410.225 Base-Backbone interact. energy: -2.167 local terms energy: -410.582543 where: bonds (distance) C4'-P energy: -78.125 bonds (distance) P-C4' energy: -80.318 flat angles C4'-P-C4' energy: -108.666 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -94.225 Dist. restrs. and SS energy: 21.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1332.191958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.191958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.667390 (E_RNA) where: Base-Base interactions energy: -966.269 where: short stacking energy: -402.519 Base-Backbone interact. energy: -0.308 local terms energy: -388.090008 where: bonds (distance) C4'-P energy: -65.332 bonds (distance) P-C4' energy: -99.604 flat angles C4'-P-C4' energy: -77.541 flat angles P-C4'-P energy: -59.415 tors. eta vs tors. theta energy: -86.199 Dist. restrs. and SS energy: 22.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2027.036643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.036643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.902327 (E_RNA) where: Base-Base interactions energy: -1446.084 where: short stacking energy: -632.057 Base-Backbone interact. energy: -2.460 local terms energy: -595.358152 where: bonds (distance) C4'-P energy: -110.089 bonds (distance) P-C4' energy: -101.148 flat angles C4'-P-C4' energy: -130.626 flat angles P-C4'-P energy: -82.529 tors. eta vs tors. theta energy: -170.967 Dist. restrs. and SS energy: 16.866 (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: 26 Temperature: 0.950000 Total energy: -1986.845850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.845850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.092982 (E_RNA) where: Base-Base interactions energy: -1424.113 where: short stacking energy: -604.617 Base-Backbone interact. energy: 4.501 local terms energy: -580.480964 where: bonds (distance) C4'-P energy: -102.188 bonds (distance) P-C4' energy: -106.907 flat angles C4'-P-C4' energy: -129.747 flat angles P-C4'-P energy: -87.964 tors. eta vs tors. theta energy: -153.675 Dist. restrs. and SS energy: 13.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1842.839209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.839209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.663146 (E_RNA) where: Base-Base interactions energy: -1312.115 where: short stacking energy: -546.309 Base-Backbone interact. energy: -5.450 local terms energy: -538.098165 where: bonds (distance) C4'-P energy: -95.868 bonds (distance) P-C4' energy: -117.467 flat angles C4'-P-C4' energy: -107.255 flat angles P-C4'-P energy: -75.152 tors. eta vs tors. theta energy: -142.355 Dist. restrs. and SS energy: 12.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1778.982969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.982969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.881589 (E_RNA) where: Base-Base interactions energy: -1291.010 where: short stacking energy: -544.157 Base-Backbone interact. energy: -3.587 local terms energy: -519.284125 where: bonds (distance) C4'-P energy: -98.529 bonds (distance) P-C4' energy: -98.076 flat angles C4'-P-C4' energy: -107.751 flat angles P-C4'-P energy: -65.337 tors. eta vs tors. theta energy: -149.592 Dist. restrs. and SS energy: 34.899 (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: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1719.282963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.282963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.087638 (E_RNA) where: Base-Base interactions energy: -1228.685 where: short stacking energy: -523.074 Base-Backbone interact. energy: 1.801 local terms energy: -499.203874 where: bonds (distance) C4'-P energy: -98.163 bonds (distance) P-C4' energy: -104.503 flat angles C4'-P-C4' energy: -107.558 flat angles P-C4'-P energy: -65.791 tors. eta vs tors. theta energy: -123.189 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: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1591.362039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.362039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.575318 (E_RNA) where: Base-Base interactions energy: -1130.595 where: short stacking energy: -472.765 Base-Backbone interact. energy: -1.650 local terms energy: -490.330391 where: bonds (distance) C4'-P energy: -95.254 bonds (distance) P-C4' energy: -103.516 flat angles C4'-P-C4' energy: -104.060 flat angles P-C4'-P energy: -71.529 tors. eta vs tors. theta energy: -115.971 Dist. restrs. and SS energy: 31.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1630.834485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.834485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.836139 (E_RNA) where: Base-Base interactions energy: -1141.651 where: short stacking energy: -505.249 Base-Backbone interact. energy: -2.452 local terms energy: -497.733464 where: bonds (distance) C4'-P energy: -98.530 bonds (distance) P-C4' energy: -80.175 flat angles C4'-P-C4' energy: -114.278 flat angles P-C4'-P energy: -70.473 tors. eta vs tors. theta energy: -134.276 Dist. restrs. and SS energy: 11.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1512.185784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.185784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.295289 (E_RNA) where: Base-Base interactions energy: -1070.529 where: short stacking energy: -449.604 Base-Backbone interact. energy: -3.827 local terms energy: -447.938534 where: bonds (distance) C4'-P energy: -86.141 bonds (distance) P-C4' energy: -87.979 flat angles C4'-P-C4' energy: -105.403 flat angles P-C4'-P energy: -63.044 tors. eta vs tors. theta energy: -105.372 Dist. restrs. and SS energy: 10.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1396.002197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.002197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.266223 (E_RNA) where: Base-Base interactions energy: -996.336 where: short stacking energy: -406.047 Base-Backbone interact. energy: 0.942 local terms energy: -426.872186 where: bonds (distance) C4'-P energy: -84.913 bonds (distance) P-C4' energy: -93.692 flat angles C4'-P-C4' energy: -94.983 flat angles P-C4'-P energy: -65.952 tors. eta vs tors. theta energy: -87.333 Dist. restrs. and SS energy: 26.264 (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: 26 Temperature: 1.350000 Total energy: -1360.906148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.906148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.309195 (E_RNA) where: Base-Base interactions energy: -979.783 where: short stacking energy: -378.060 Base-Backbone interact. energy: -5.336 local terms energy: -390.190506 where: bonds (distance) C4'-P energy: -85.469 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -81.477 flat angles P-C4'-P energy: -73.319 tors. eta vs tors. theta energy: -80.529 Dist. restrs. and SS energy: 14.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2029.119058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.119058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.858152 (E_RNA) where: Base-Base interactions energy: -1423.160 where: short stacking energy: -623.772 Base-Backbone interact. energy: -0.746 local terms energy: -616.952770 where: bonds (distance) C4'-P energy: -115.668 bonds (distance) P-C4' energy: -114.861 flat angles C4'-P-C4' energy: -127.350 flat angles P-C4'-P energy: -84.354 tors. eta vs tors. theta energy: -174.720 Dist. restrs. and SS energy: 11.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2009.780654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.780654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.572951 (E_RNA) where: Base-Base interactions energy: -1454.536 where: short stacking energy: -591.886 Base-Backbone interact. energy: -2.328 local terms energy: -563.708483 where: bonds (distance) C4'-P energy: -101.482 bonds (distance) P-C4' energy: -111.063 flat angles C4'-P-C4' energy: -116.835 flat angles P-C4'-P energy: -80.340 tors. eta vs tors. theta energy: -153.989 Dist. restrs. and SS energy: 10.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1837.997013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.997013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.559233 (E_RNA) where: Base-Base interactions energy: -1294.928 where: short stacking energy: -543.048 Base-Backbone interact. energy: -1.867 local terms energy: -555.764674 where: bonds (distance) C4'-P energy: -98.949 bonds (distance) P-C4' energy: -120.337 flat angles C4'-P-C4' energy: -121.429 flat angles P-C4'-P energy: -76.258 tors. eta vs tors. theta energy: -138.791 Dist. restrs. and SS energy: 14.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1708.367529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.367529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.362185 (E_RNA) where: Base-Base interactions energy: -1206.708 where: short stacking energy: -518.934 Base-Backbone interact. energy: -2.229 local terms energy: -524.425404 where: bonds (distance) C4'-P energy: -84.154 bonds (distance) P-C4' energy: -102.668 flat angles C4'-P-C4' energy: -130.198 flat angles P-C4'-P energy: -84.228 tors. eta vs tors. theta energy: -123.178 Dist. restrs. and SS energy: 24.995 (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: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1695.253691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.253691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.651188 (E_RNA) where: Base-Base interactions energy: -1244.230 where: short stacking energy: -506.134 Base-Backbone interact. energy: -0.948 local terms energy: -455.472990 where: bonds (distance) C4'-P energy: -101.415 bonds (distance) P-C4' energy: -89.759 flat angles C4'-P-C4' energy: -96.155 flat angles P-C4'-P energy: -64.603 tors. eta vs tors. theta energy: -103.542 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: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1667.642145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.642145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.185945 (E_RNA) where: Base-Base interactions energy: -1186.657 where: short stacking energy: -516.310 Base-Backbone interact. energy: -1.979 local terms energy: -494.550029 where: bonds (distance) C4'-P energy: -93.473 bonds (distance) P-C4' energy: -99.547 flat angles C4'-P-C4' energy: -101.996 flat angles P-C4'-P energy: -73.429 tors. eta vs tors. theta energy: -126.106 Dist. restrs. and SS energy: 15.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1515.109263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.109263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.265919 (E_RNA) where: Base-Base interactions energy: -1086.559 where: short stacking energy: -463.337 Base-Backbone interact. energy: -3.187 local terms energy: -453.519898 where: bonds (distance) C4'-P energy: -95.095 bonds (distance) P-C4' energy: -84.498 flat angles C4'-P-C4' energy: -108.401 flat angles P-C4'-P energy: -55.540 tors. eta vs tors. theta energy: -109.986 Dist. restrs. and SS energy: 28.157 (S_DIST_RNA) chem. 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: -1458.373894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.373894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.363101 (E_RNA) where: Base-Base interactions energy: -1036.535 where: short stacking energy: -430.204 Base-Backbone interact. energy: -2.261 local terms energy: -435.567480 where: bonds (distance) C4'-P energy: -89.722 bonds (distance) P-C4' energy: -93.631 flat angles C4'-P-C4' energy: -93.747 flat angles P-C4'-P energy: -61.862 tors. eta vs tors. theta energy: -96.605 Dist. restrs. and SS energy: 15.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1390.046738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.046738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.667297 (E_RNA) where: Base-Base interactions energy: -982.191 where: short stacking energy: -400.326 Base-Backbone interact. energy: -2.765 local terms energy: -425.710897 where: bonds (distance) C4'-P energy: -82.036 bonds (distance) P-C4' energy: -88.262 flat angles C4'-P-C4' energy: -98.305 flat angles P-C4'-P energy: -69.080 tors. eta vs tors. theta energy: -88.027 Dist. restrs. and SS energy: 20.621 (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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1325.716263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.716263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.035510 (E_RNA) where: Base-Base interactions energy: -965.224 where: short stacking energy: -362.085 Base-Backbone interact. energy: 1.688 local terms energy: -370.500016 where: bonds (distance) C4'-P energy: -77.804 bonds (distance) P-C4' energy: -93.274 flat angles C4'-P-C4' energy: -75.339 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -82.021 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: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2012.162544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.162544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.884469 (E_RNA) where: Base-Base interactions energy: -1414.535 where: short stacking energy: -602.383 Base-Backbone interact. energy: -2.689 local terms energy: -602.660322 where: bonds (distance) C4'-P energy: -121.520 bonds (distance) P-C4' energy: -115.272 flat angles C4'-P-C4' energy: -125.403 flat angles P-C4'-P energy: -80.047 tors. eta vs tors. theta energy: -160.418 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1994.214027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.214027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.232405 (E_RNA) where: Base-Base interactions energy: -1451.484 where: short stacking energy: -604.276 Base-Backbone interact. energy: -0.169 local terms energy: -555.579241 where: bonds (distance) C4'-P energy: -99.816 bonds (distance) P-C4' energy: -99.157 flat angles C4'-P-C4' energy: -117.812 flat angles P-C4'-P energy: -83.040 tors. eta vs tors. theta energy: -155.755 Dist. restrs. and SS energy: 13.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1858.904924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.904924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.477370 (E_RNA) where: Base-Base interactions energy: -1331.994 where: short stacking energy: -568.540 Base-Backbone interact. energy: -3.117 local terms energy: -535.366166 where: bonds (distance) C4'-P energy: -103.163 bonds (distance) P-C4' energy: -95.281 flat angles C4'-P-C4' energy: -123.897 flat angles P-C4'-P energy: -76.456 tors. eta vs tors. theta energy: -136.569 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: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1764.044327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.044327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.032466 (E_RNA) where: Base-Base interactions energy: -1276.090 where: short stacking energy: -541.435 Base-Backbone interact. energy: 1.562 local terms energy: -516.504256 where: bonds (distance) C4'-P energy: -91.029 bonds (distance) P-C4' energy: -99.264 flat angles C4'-P-C4' energy: -117.371 flat angles P-C4'-P energy: -73.276 tors. eta vs tors. theta energy: -135.564 Dist. restrs. and SS energy: 26.988 (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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1669.560316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.560316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.580287 (E_RNA) where: Base-Base interactions energy: -1219.988 where: short stacking energy: -494.461 Base-Backbone interact. energy: -1.433 local terms energy: -459.159478 where: bonds (distance) C4'-P energy: -95.009 bonds (distance) P-C4' energy: -112.319 flat angles C4'-P-C4' energy: -97.870 flat angles P-C4'-P energy: -61.408 tors. eta vs tors. theta energy: -92.554 Dist. restrs. and SS energy: 11.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1700.132873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.132873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.091344 (E_RNA) where: Base-Base interactions energy: -1216.383 where: short stacking energy: -522.761 Base-Backbone interact. energy: -2.270 local terms energy: -490.438400 where: bonds (distance) C4'-P energy: -93.329 bonds (distance) P-C4' energy: -81.844 flat angles C4'-P-C4' energy: -109.772 flat angles P-C4'-P energy: -68.396 tors. eta vs tors. theta energy: -137.098 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: 28 Temperature: 1.200000 Total energy: -1514.690393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.690393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.702810 (E_RNA) where: Base-Base interactions energy: -1090.914 where: short stacking energy: -474.735 Base-Backbone interact. energy: -2.439 local terms energy: -457.350234 where: bonds (distance) C4'-P energy: -98.688 bonds (distance) P-C4' energy: -92.532 flat angles C4'-P-C4' energy: -88.578 flat angles P-C4'-P energy: -63.293 tors. eta vs tors. theta energy: -114.259 Dist. restrs. and SS energy: 36.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1473.151429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.151429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.681517 (E_RNA) where: Base-Base interactions energy: -1053.553 where: short stacking energy: -452.293 Base-Backbone interact. energy: -1.058 local terms energy: -440.070932 where: bonds (distance) C4'-P energy: -86.565 bonds (distance) P-C4' energy: -95.707 flat angles C4'-P-C4' energy: -102.023 flat angles P-C4'-P energy: -57.411 tors. eta vs tors. theta energy: -98.364 Dist. restrs. and SS energy: 21.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1379.923193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.923193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.731037 (E_RNA) where: Base-Base interactions energy: -1027.431 where: short stacking energy: -441.110 Base-Backbone interact. energy: -2.459 local terms energy: -366.841257 where: bonds (distance) C4'-P energy: -72.297 bonds (distance) P-C4' energy: -73.937 flat angles C4'-P-C4' energy: -67.056 flat angles P-C4'-P energy: -57.683 tors. eta vs tors. theta energy: -95.868 Dist. restrs. and SS energy: 16.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1372.497348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.497348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.504086 (E_RNA) where: Base-Base interactions energy: -981.217 where: short stacking energy: -430.549 Base-Backbone interact. energy: 0.297 local terms energy: -413.583901 where: bonds (distance) C4'-P energy: -79.814 bonds (distance) P-C4' energy: -88.330 flat angles C4'-P-C4' energy: -108.957 flat angles P-C4'-P energy: -46.163 tors. eta vs tors. theta energy: -90.320 Dist. restrs. and SS energy: 22.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2015.886199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.886199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.737011 (E_RNA) where: Base-Base interactions energy: -1419.832 where: short stacking energy: -611.527 Base-Backbone interact. energy: -1.293 local terms energy: -606.612057 where: bonds (distance) C4'-P energy: -121.343 bonds (distance) P-C4' energy: -108.955 flat angles C4'-P-C4' energy: -126.632 flat angles P-C4'-P energy: -82.634 tors. eta vs tors. theta energy: -167.049 Dist. restrs. and SS energy: 11.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1991.313270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.313270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.757137 (E_RNA) where: Base-Base interactions energy: -1434.275 where: short stacking energy: -596.662 Base-Backbone interact. energy: -4.120 local terms energy: -567.362019 where: bonds (distance) C4'-P energy: -104.163 bonds (distance) P-C4' energy: -107.302 flat angles C4'-P-C4' energy: -117.819 flat angles P-C4'-P energy: -86.631 tors. eta vs tors. theta energy: -151.447 Dist. restrs. and SS energy: 14.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1863.389269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.389269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.902731 (E_RNA) where: Base-Base interactions energy: -1326.624 where: short stacking energy: -580.220 Base-Backbone interact. energy: -2.506 local terms energy: -545.772982 where: bonds (distance) C4'-P energy: -95.291 bonds (distance) P-C4' energy: -110.544 flat angles C4'-P-C4' energy: -116.876 flat angles P-C4'-P energy: -81.680 tors. eta vs tors. theta energy: -141.383 Dist. restrs. and SS energy: 11.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1795.288007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.288007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.799776 (E_RNA) where: Base-Base interactions energy: -1280.797 where: short stacking energy: -564.511 Base-Backbone interact. energy: 0.202 local terms energy: -537.204230 where: bonds (distance) C4'-P energy: -101.478 bonds (distance) P-C4' energy: -101.298 flat angles C4'-P-C4' energy: -111.584 flat angles P-C4'-P energy: -74.474 tors. eta vs tors. theta energy: -148.371 Dist. restrs. and SS energy: 22.512 (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: 29 Temperature: 1.100000 Total energy: -1683.829358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.829358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.504711 (E_RNA) where: Base-Base interactions energy: -1212.119 where: short stacking energy: -515.176 Base-Backbone interact. energy: 1.056 local terms energy: -480.441152 where: bonds (distance) C4'-P energy: -96.960 bonds (distance) P-C4' energy: -100.911 flat angles C4'-P-C4' energy: -98.108 flat angles P-C4'-P energy: -68.242 tors. eta vs tors. theta energy: -116.220 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1665.876639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.876639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.834312 (E_RNA) where: Base-Base interactions energy: -1181.436 where: short stacking energy: -503.844 Base-Backbone interact. energy: -0.626 local terms energy: -494.772874 where: bonds (distance) C4'-P energy: -86.910 bonds (distance) P-C4' energy: -94.046 flat angles C4'-P-C4' energy: -105.245 flat angles P-C4'-P energy: -76.358 tors. eta vs tors. theta energy: -132.214 Dist. restrs. and SS energy: 10.958 (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: 29 Temperature: 1.200000 Total energy: -1485.875798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.875798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.413485 (E_RNA) where: Base-Base interactions energy: -1059.076 where: short stacking energy: -472.242 Base-Backbone interact. energy: -2.567 local terms energy: -470.770124 where: bonds (distance) C4'-P energy: -100.787 bonds (distance) P-C4' energy: -89.322 flat angles C4'-P-C4' energy: -110.755 flat angles P-C4'-P energy: -65.036 tors. eta vs tors. theta energy: -104.871 Dist. restrs. and SS energy: 46.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1423.142803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.142803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.880679 (E_RNA) where: Base-Base interactions energy: -1035.387 where: short stacking energy: -439.901 Base-Backbone interact. energy: 0.561 local terms energy: -408.054651 where: bonds (distance) C4'-P energy: -104.965 bonds (distance) P-C4' energy: -73.020 flat angles C4'-P-C4' energy: -82.256 flat angles P-C4'-P energy: -55.425 tors. eta vs tors. theta energy: -92.390 Dist. restrs. and SS energy: 19.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1427.783505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.783505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.918512 (E_RNA) where: Base-Base interactions energy: -1036.299 where: short stacking energy: -406.792 Base-Backbone interact. energy: -0.354 local terms energy: -410.265413 where: bonds (distance) C4'-P energy: -93.219 bonds (distance) P-C4' energy: -89.761 flat angles C4'-P-C4' energy: -104.300 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -89.971 Dist. restrs. and SS energy: 19.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1383.002048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.002048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.000755 (E_RNA) where: Base-Base interactions energy: -1044.200 where: short stacking energy: -444.106 Base-Backbone interact. energy: -3.978 local terms energy: -367.822137 where: bonds (distance) C4'-P energy: -69.911 bonds (distance) P-C4' energy: -63.059 flat angles C4'-P-C4' energy: -76.261 flat angles P-C4'-P energy: -70.113 tors. eta vs tors. theta energy: -88.478 Dist. restrs. and SS energy: 32.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2022.950915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.950915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.637112 (E_RNA) where: Base-Base interactions energy: -1429.841 where: short stacking energy: -620.650 Base-Backbone interact. energy: -1.953 local terms energy: -597.842684 where: bonds (distance) C4'-P energy: -110.607 bonds (distance) P-C4' energy: -112.154 flat angles C4'-P-C4' energy: -127.211 flat angles P-C4'-P energy: -76.675 tors. eta vs tors. theta energy: -171.196 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1990.508685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.508685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.427822 (E_RNA) where: Base-Base interactions energy: -1421.239 where: short stacking energy: -610.540 Base-Backbone interact. energy: -0.879 local terms energy: -587.309772 where: bonds (distance) C4'-P energy: -105.594 bonds (distance) P-C4' energy: -121.834 flat angles C4'-P-C4' energy: -130.753 flat angles P-C4'-P energy: -77.700 tors. eta vs tors. theta energy: -151.429 Dist. restrs. and SS energy: 18.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1829.999871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.999871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.407229 (E_RNA) where: Base-Base interactions energy: -1315.181 where: short stacking energy: -546.708 Base-Backbone interact. energy: -1.715 local terms energy: -523.510617 where: bonds (distance) C4'-P energy: -99.138 bonds (distance) P-C4' energy: -109.186 flat angles C4'-P-C4' energy: -116.983 flat angles P-C4'-P energy: -72.097 tors. eta vs tors. theta energy: -126.107 Dist. restrs. and SS energy: 10.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1846.175773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.175773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.560879 (E_RNA) where: Base-Base interactions energy: -1321.585 where: short stacking energy: -564.257 Base-Backbone interact. energy: -0.049 local terms energy: -547.926319 where: bonds (distance) C4'-P energy: -116.215 bonds (distance) P-C4' energy: -105.024 flat angles C4'-P-C4' energy: -116.563 flat angles P-C4'-P energy: -64.511 tors. eta vs tors. theta energy: -145.613 Dist. restrs. and SS energy: 23.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1664.505514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.505514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.651834 (E_RNA) where: Base-Base interactions energy: -1194.209 where: short stacking energy: -492.036 Base-Backbone interact. energy: 4.237 local terms energy: -481.680564 where: bonds (distance) C4'-P energy: -98.778 bonds (distance) P-C4' energy: -102.564 flat angles C4'-P-C4' energy: -113.553 flat angles P-C4'-P energy: -60.532 tors. eta vs tors. theta energy: -106.254 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1640.180546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.180546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.472185 (E_RNA) where: Base-Base interactions energy: -1165.514 where: short stacking energy: -487.205 Base-Backbone interact. energy: -2.581 local terms energy: -485.378057 where: bonds (distance) C4'-P energy: -99.493 bonds (distance) P-C4' energy: -82.185 flat angles C4'-P-C4' energy: -119.479 flat angles P-C4'-P energy: -61.565 tors. eta vs tors. theta energy: -122.658 Dist. restrs. and SS energy: 13.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1533.528680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.528680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.950170 (E_RNA) where: Base-Base interactions energy: -1085.583 where: short stacking energy: -475.821 Base-Backbone interact. energy: 0.109 local terms energy: -461.476004 where: bonds (distance) C4'-P energy: -98.810 bonds (distance) P-C4' energy: -90.955 flat angles C4'-P-C4' energy: -105.279 flat angles P-C4'-P energy: -53.711 tors. eta vs tors. theta energy: -112.721 Dist. restrs. and SS energy: 13.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1470.511965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.511965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.805452 (E_RNA) where: Base-Base interactions energy: -1083.928 where: short stacking energy: -485.273 Base-Backbone interact. energy: -0.704 local terms energy: -424.173821 where: bonds (distance) C4'-P energy: -86.765 bonds (distance) P-C4' energy: -85.184 flat angles C4'-P-C4' energy: -101.654 flat angles P-C4'-P energy: -53.684 tors. eta vs tors. theta energy: -96.886 Dist. restrs. and SS energy: 38.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1447.604251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.604251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.762995 (E_RNA) where: Base-Base interactions energy: -1034.121 where: short stacking energy: -432.332 Base-Backbone interact. energy: -0.487 local terms energy: -439.155546 where: bonds (distance) C4'-P energy: -74.994 bonds (distance) P-C4' energy: -97.905 flat angles C4'-P-C4' energy: -93.516 flat angles P-C4'-P energy: -75.334 tors. eta vs tors. theta energy: -97.407 Dist. restrs. and SS energy: 26.159 (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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1381.497890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.497890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.039539 (E_RNA) where: Base-Base interactions energy: -994.028 where: short stacking energy: -415.266 Base-Backbone interact. energy: 2.999 local terms energy: -407.011073 where: bonds (distance) C4'-P energy: -87.265 bonds (distance) P-C4' energy: -69.951 flat angles C4'-P-C4' energy: -105.011 flat angles P-C4'-P energy: -59.252 tors. eta vs tors. theta energy: -85.533 Dist. restrs. and SS energy: 16.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1983.071723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.071723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.180272 (E_RNA) where: Base-Base interactions energy: -1425.769 where: short stacking energy: -609.611 Base-Backbone interact. energy: -3.543 local terms energy: -563.868807 where: bonds (distance) C4'-P energy: -99.099 bonds (distance) P-C4' energy: -99.789 flat angles C4'-P-C4' energy: -120.481 flat angles P-C4'-P energy: -84.079 tors. eta vs tors. theta energy: -160.420 Dist. restrs. and SS energy: 10.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1961.758749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.758749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.741201 (E_RNA) where: Base-Base interactions energy: -1432.346 where: short stacking energy: -569.938 Base-Backbone interact. energy: -2.806 local terms energy: -535.588910 where: bonds (distance) C4'-P energy: -113.799 bonds (distance) P-C4' energy: -105.756 flat angles C4'-P-C4' energy: -107.228 flat angles P-C4'-P energy: -69.744 tors. eta vs tors. theta energy: -139.062 Dist. restrs. and SS energy: 8.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1873.127618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.127618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.637105 (E_RNA) where: Base-Base interactions energy: -1341.433 where: short stacking energy: -553.783 Base-Backbone interact. energy: 4.457 local terms energy: -548.660727 where: bonds (distance) C4'-P energy: -83.727 bonds (distance) P-C4' energy: -120.627 flat angles C4'-P-C4' energy: -124.246 flat angles P-C4'-P energy: -77.928 tors. eta vs tors. theta energy: -142.133 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: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1767.661214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.661214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.476771 (E_RNA) where: Base-Base interactions energy: -1285.942 where: short stacking energy: -527.307 Base-Backbone interact. energy: -1.956 local terms energy: -506.578587 where: bonds (distance) C4'-P energy: -98.894 bonds (distance) P-C4' energy: -89.680 flat angles C4'-P-C4' energy: -111.550 flat angles P-C4'-P energy: -74.721 tors. eta vs tors. theta energy: -131.734 Dist. restrs. and SS energy: 26.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1701.114322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.114322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.209291 (E_RNA) where: Base-Base interactions energy: -1218.385 where: short stacking energy: -536.286 Base-Backbone interact. energy: 2.749 local terms energy: -492.573193 where: bonds (distance) C4'-P energy: -85.426 bonds (distance) P-C4' energy: -102.395 flat angles C4'-P-C4' energy: -113.530 flat angles P-C4'-P energy: -70.041 tors. eta vs tors. theta energy: -121.182 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1705.911489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.911489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.883850 (E_RNA) where: Base-Base interactions energy: -1214.442 where: short stacking energy: -504.476 Base-Backbone interact. energy: 0.425 local terms energy: -505.867276 where: bonds (distance) C4'-P energy: -90.865 bonds (distance) P-C4' energy: -120.584 flat angles C4'-P-C4' energy: -102.391 flat angles P-C4'-P energy: -68.418 tors. eta vs tors. theta energy: -123.609 Dist. restrs. and SS energy: 13.972 (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: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1570.433528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.433528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.272303 (E_RNA) where: Base-Base interactions energy: -1093.501 where: short stacking energy: -476.142 Base-Backbone interact. energy: -1.435 local terms energy: -482.336551 where: bonds (distance) C4'-P energy: -105.067 bonds (distance) P-C4' energy: -107.333 flat angles C4'-P-C4' energy: -102.572 flat angles P-C4'-P energy: -58.268 tors. eta vs tors. theta energy: -109.097 Dist. restrs. and SS energy: 6.839 (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: 31 Temperature: 1.250000 Total energy: -1465.675985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.675985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.425245 (E_RNA) where: Base-Base interactions energy: -1051.090 where: short stacking energy: -439.419 Base-Backbone interact. energy: 1.344 local terms energy: -439.679533 where: bonds (distance) C4'-P energy: -87.627 bonds (distance) P-C4' energy: -91.012 flat angles C4'-P-C4' energy: -87.436 flat angles P-C4'-P energy: -67.719 tors. eta vs tors. theta energy: -105.886 Dist. restrs. and SS energy: 23.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1379.305895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.305895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.363541 (E_RNA) where: Base-Base interactions energy: -955.327 where: short stacking energy: -380.529 Base-Backbone interact. energy: -2.572 local terms energy: -451.464974 where: bonds (distance) C4'-P energy: -87.869 bonds (distance) P-C4' energy: -93.826 flat angles C4'-P-C4' energy: -96.927 flat angles P-C4'-P energy: -70.683 tors. eta vs tors. theta energy: -102.160 Dist. restrs. and SS energy: 30.058 (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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1421.565585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.565585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.749256 (E_RNA) where: Base-Base interactions energy: -1013.634 where: short stacking energy: -440.953 Base-Backbone interact. energy: -1.701 local terms energy: -418.414295 where: bonds (distance) C4'-P energy: -88.981 bonds (distance) P-C4' energy: -87.197 flat angles C4'-P-C4' energy: -83.562 flat angles P-C4'-P energy: -61.372 tors. eta vs tors. theta energy: -97.303 Dist. restrs. and SS energy: 12.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2011.389807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.389807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.542461 (E_RNA) where: Base-Base interactions energy: -1448.193 where: short stacking energy: -604.224 Base-Backbone interact. energy: 3.582 local terms energy: -581.931300 where: bonds (distance) C4'-P energy: -119.835 bonds (distance) P-C4' energy: -109.140 flat angles C4'-P-C4' energy: -116.757 flat angles P-C4'-P energy: -80.767 tors. eta vs tors. theta energy: -155.433 Dist. restrs. and SS energy: 15.153 (S_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: 32 Temperature: 0.950000 Total energy: -1948.539256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.539256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.362455 (E_RNA) where: Base-Base interactions energy: -1401.371 where: short stacking energy: -593.427 Base-Backbone interact. energy: 2.342 local terms energy: -560.333270 where: bonds (distance) C4'-P energy: -96.821 bonds (distance) P-C4' energy: -108.967 flat angles C4'-P-C4' energy: -117.478 flat angles P-C4'-P energy: -86.059 tors. eta vs tors. theta energy: -151.009 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1874.641012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.641012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.508905 (E_RNA) where: Base-Base interactions energy: -1354.694 where: short stacking energy: -567.766 Base-Backbone interact. energy: -1.040 local terms energy: -530.774282 where: bonds (distance) C4'-P energy: -109.689 bonds (distance) P-C4' energy: -100.888 flat angles C4'-P-C4' energy: -100.753 flat angles P-C4'-P energy: -71.303 tors. eta vs tors. theta energy: -148.142 Dist. restrs. and SS energy: 11.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1795.442699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.442699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.907861 (E_RNA) where: Base-Base interactions energy: -1302.941 where: short stacking energy: -550.139 Base-Backbone interact. energy: -2.054 local terms energy: -513.913085 where: bonds (distance) C4'-P energy: -104.369 bonds (distance) P-C4' energy: -80.227 flat angles C4'-P-C4' energy: -115.680 flat angles P-C4'-P energy: -80.463 tors. eta vs tors. theta energy: -133.174 Dist. restrs. and SS energy: 23.465 (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: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1711.392713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.392713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.100861 (E_RNA) where: Base-Base interactions energy: -1262.140 where: short stacking energy: -526.319 Base-Backbone interact. energy: 7.658 local terms energy: -470.619124 where: bonds (distance) C4'-P energy: -95.279 bonds (distance) P-C4' energy: -95.894 flat angles C4'-P-C4' energy: -116.419 flat angles P-C4'-P energy: -56.861 tors. eta vs tors. theta energy: -106.166 Dist. restrs. and SS energy: 13.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1693.827385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.827385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.395842 (E_RNA) where: Base-Base interactions energy: -1186.417 where: short stacking energy: -506.784 Base-Backbone interact. energy: -0.373 local terms energy: -519.606472 where: bonds (distance) C4'-P energy: -104.591 bonds (distance) P-C4' energy: -104.981 flat angles C4'-P-C4' energy: -117.898 flat angles P-C4'-P energy: -69.663 tors. eta vs tors. theta energy: -122.474 Dist. restrs. and SS energy: 12.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1618.965794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.965794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.968890 (E_RNA) where: Base-Base interactions energy: -1166.689 where: short stacking energy: -485.708 Base-Backbone interact. energy: -0.727 local terms energy: -459.553216 where: bonds (distance) C4'-P energy: -83.635 bonds (distance) P-C4' energy: -89.631 flat angles C4'-P-C4' energy: -101.057 flat angles P-C4'-P energy: -63.005 tors. eta vs tors. theta energy: -122.225 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1504.732581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.732581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.199485 (E_RNA) where: Base-Base interactions energy: -1084.176 where: short stacking energy: -457.421 Base-Backbone interact. energy: -0.931 local terms energy: -443.092594 where: bonds (distance) C4'-P energy: -81.531 bonds (distance) P-C4' energy: -98.154 flat angles C4'-P-C4' energy: -96.814 flat angles P-C4'-P energy: -56.778 tors. eta vs tors. theta energy: -109.816 Dist. restrs. and SS energy: 23.467 (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: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1407.088366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.088366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.610934 (E_RNA) where: Base-Base interactions energy: -1005.714 where: short stacking energy: -424.521 Base-Backbone interact. energy: -0.990 local terms energy: -423.907230 where: bonds (distance) C4'-P energy: -99.727 bonds (distance) P-C4' energy: -94.974 flat angles C4'-P-C4' energy: -95.279 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -98.483 Dist. restrs. and SS energy: 23.523 (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: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1365.752825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.752825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.343140 (E_RNA) where: Base-Base interactions energy: -1005.529 where: short stacking energy: -419.722 Base-Backbone interact. energy: 0.056 local terms energy: -389.870161 where: bonds (distance) C4'-P energy: -77.610 bonds (distance) P-C4' energy: -94.031 flat angles C4'-P-C4' energy: -75.852 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -90.307 Dist. restrs. and SS energy: 29.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2055.066803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.066803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.482025 (E_RNA) where: Base-Base interactions energy: -1463.976 where: short stacking energy: -612.750 Base-Backbone interact. energy: -1.508 local terms energy: -604.998795 where: bonds (distance) C4'-P energy: -108.324 bonds (distance) P-C4' energy: -117.344 flat angles C4'-P-C4' energy: -125.661 flat angles P-C4'-P energy: -91.107 tors. eta vs tors. theta energy: -162.562 Dist. restrs. and SS energy: 15.415 (S_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: 33 Temperature: 0.950000 Total energy: -1967.789941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.789941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.723390 (E_RNA) where: Base-Base interactions energy: -1411.903 where: short stacking energy: -593.688 Base-Backbone interact. energy: 0.553 local terms energy: -564.373312 where: bonds (distance) C4'-P energy: -103.518 bonds (distance) P-C4' energy: -115.636 flat angles C4'-P-C4' energy: -113.618 flat angles P-C4'-P energy: -77.796 tors. eta vs tors. theta energy: -153.806 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1878.898077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.898077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.909463 (E_RNA) where: Base-Base interactions energy: -1349.164 where: short stacking energy: -575.070 Base-Backbone interact. energy: -0.817 local terms energy: -539.928088 where: bonds (distance) C4'-P energy: -107.152 bonds (distance) P-C4' energy: -105.903 flat angles C4'-P-C4' energy: -108.748 flat angles P-C4'-P energy: -71.452 tors. eta vs tors. theta energy: -146.674 Dist. restrs. and SS energy: 11.011 (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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1784.877591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.877591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.099857 (E_RNA) where: Base-Base interactions energy: -1275.647 where: short stacking energy: -547.595 Base-Backbone interact. energy: 1.653 local terms energy: -541.105867 where: bonds (distance) C4'-P energy: -109.381 bonds (distance) P-C4' energy: -94.969 flat angles C4'-P-C4' energy: -119.353 flat angles P-C4'-P energy: -82.350 tors. eta vs tors. theta energy: -135.051 Dist. restrs. and SS energy: 30.222 (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: 33 Temperature: 1.100000 Total energy: -1692.070969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.070969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.895264 (E_RNA) where: Base-Base interactions energy: -1204.177 where: short stacking energy: -504.797 Base-Backbone interact. energy: -0.836 local terms energy: -497.882906 where: bonds (distance) C4'-P energy: -98.568 bonds (distance) P-C4' energy: -88.955 flat angles C4'-P-C4' energy: -123.521 flat angles P-C4'-P energy: -76.487 tors. eta vs tors. theta energy: -110.353 Dist. restrs. and SS energy: 10.824 (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: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1751.688200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.688200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.273630 (E_RNA) where: Base-Base interactions energy: -1242.448 where: short stacking energy: -514.902 Base-Backbone interact. energy: -1.388 local terms energy: -517.437641 where: bonds (distance) C4'-P energy: -96.883 bonds (distance) P-C4' energy: -97.941 flat angles C4'-P-C4' energy: -110.888 flat angles P-C4'-P energy: -76.823 tors. eta vs tors. theta energy: -134.904 Dist. restrs. and SS energy: 9.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1605.201538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.201538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.074498 (E_RNA) where: Base-Base interactions energy: -1163.458 where: short stacking energy: -458.709 Base-Backbone interact. energy: 0.473 local terms energy: -454.089542 where: bonds (distance) C4'-P energy: -88.618 bonds (distance) P-C4' energy: -103.789 flat angles C4'-P-C4' energy: -107.033 flat angles P-C4'-P energy: -45.545 tors. eta vs tors. theta energy: -109.104 Dist. restrs. and SS energy: 11.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1425.143730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.143730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.367557 (E_RNA) where: Base-Base interactions energy: -1010.045 where: short stacking energy: -428.841 Base-Backbone interact. energy: -2.880 local terms energy: -434.442425 where: bonds (distance) C4'-P energy: -84.088 bonds (distance) P-C4' energy: -99.857 flat angles C4'-P-C4' energy: -82.667 flat angles P-C4'-P energy: -77.511 tors. eta vs tors. theta energy: -90.319 Dist. restrs. and SS energy: 22.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1463.380880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.380880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.222901 (E_RNA) where: Base-Base interactions energy: -1052.169 where: short stacking energy: -432.766 Base-Backbone interact. energy: -3.219 local terms energy: -430.834854 where: bonds (distance) C4'-P energy: -96.281 bonds (distance) P-C4' energy: -91.572 flat angles C4'-P-C4' energy: -98.596 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -101.111 Dist. restrs. and SS energy: 22.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1352.039764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.039764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.230747 (E_RNA) where: Base-Base interactions energy: -989.355 where: short stacking energy: -421.123 Base-Backbone interact. energy: -1.593 local terms energy: -383.281933 where: bonds (distance) C4'-P energy: -86.410 bonds (distance) P-C4' energy: -92.335 flat angles C4'-P-C4' energy: -81.583 flat angles P-C4'-P energy: -50.904 tors. eta vs tors. theta energy: -72.049 Dist. restrs. and SS energy: 22.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2012.597995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.597995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.514630 (E_RNA) where: Base-Base interactions energy: -1432.888 where: short stacking energy: -583.570 Base-Backbone interact. energy: -0.744 local terms energy: -591.883213 where: bonds (distance) C4'-P energy: -102.982 bonds (distance) P-C4' energy: -116.047 flat angles C4'-P-C4' energy: -125.862 flat angles P-C4'-P energy: -91.040 tors. eta vs tors. theta energy: -155.952 Dist. restrs. and SS energy: 12.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2049.029941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.029941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.302716 (E_RNA) where: Base-Base interactions energy: -1469.789 where: short stacking energy: -593.120 Base-Backbone interact. energy: -0.402 local terms energy: -586.111356 where: bonds (distance) C4'-P energy: -100.250 bonds (distance) P-C4' energy: -114.524 flat angles C4'-P-C4' energy: -125.619 flat angles P-C4'-P energy: -93.444 tors. eta vs tors. theta energy: -152.274 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1935.325065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.325065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.564802 (E_RNA) where: Base-Base interactions energy: -1396.616 where: short stacking energy: -575.117 Base-Backbone interact. energy: 0.989 local terms energy: -550.937515 where: bonds (distance) C4'-P energy: -100.248 bonds (distance) P-C4' energy: -97.119 flat angles C4'-P-C4' energy: -119.309 flat angles P-C4'-P energy: -81.773 tors. eta vs tors. theta energy: -152.489 Dist. restrs. and SS energy: 11.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1817.044406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.044406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.441528 (E_RNA) where: Base-Base interactions energy: -1302.767 where: short stacking energy: -567.800 Base-Backbone interact. energy: -2.027 local terms energy: -540.648059 where: bonds (distance) C4'-P energy: -111.778 bonds (distance) P-C4' energy: -100.458 flat angles C4'-P-C4' energy: -118.278 flat angles P-C4'-P energy: -67.208 tors. eta vs tors. theta energy: -142.927 Dist. restrs. and SS energy: 28.397 (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: 34 Temperature: 1.100000 Total energy: -1790.789371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.789371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.481161 (E_RNA) where: Base-Base interactions energy: -1281.651 where: short stacking energy: -531.075 Base-Backbone interact. energy: 0.070 local terms energy: -514.900508 where: bonds (distance) C4'-P energy: -103.123 bonds (distance) P-C4' energy: -87.604 flat angles C4'-P-C4' energy: -110.864 flat angles P-C4'-P energy: -74.149 tors. eta vs tors. theta energy: -139.160 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1650.025164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.025164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.395336 (E_RNA) where: Base-Base interactions energy: -1179.777 where: short stacking energy: -480.969 Base-Backbone interact. energy: -1.726 local terms energy: -477.892511 where: bonds (distance) C4'-P energy: -85.491 bonds (distance) P-C4' energy: -100.851 flat angles C4'-P-C4' energy: -107.003 flat angles P-C4'-P energy: -73.312 tors. eta vs tors. theta energy: -111.235 Dist. restrs. and SS energy: 9.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1609.362776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.362776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.854944 (E_RNA) where: Base-Base interactions energy: -1130.305 where: short stacking energy: -512.869 Base-Backbone interact. energy: -0.214 local terms energy: -486.335660 where: bonds (distance) C4'-P energy: -83.565 bonds (distance) P-C4' energy: -108.028 flat angles C4'-P-C4' energy: -97.937 flat angles P-C4'-P energy: -72.029 tors. eta vs tors. theta energy: -124.777 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1456.143281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.143281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.640176 (E_RNA) where: Base-Base interactions energy: -1054.670 where: short stacking energy: -459.662 Base-Backbone interact. energy: 0.228 local terms energy: -434.197621 where: bonds (distance) C4'-P energy: -73.722 bonds (distance) P-C4' energy: -110.543 flat angles C4'-P-C4' energy: -108.032 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -89.860 Dist. restrs. and SS energy: 32.497 (S_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: -1438.182528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.182528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.766662 (E_RNA) where: Base-Base interactions energy: -1064.572 where: short stacking energy: -418.884 Base-Backbone interact. energy: 12.334 local terms energy: -404.528511 where: bonds (distance) C4'-P energy: -80.436 bonds (distance) P-C4' energy: -78.548 flat angles C4'-P-C4' energy: -94.775 flat angles P-C4'-P energy: -55.923 tors. eta vs tors. theta energy: -94.847 Dist. restrs. and SS energy: 18.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1401.154635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.154635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.116352 (E_RNA) where: Base-Base interactions energy: -1019.080 where: short stacking energy: -440.616 Base-Backbone interact. energy: 1.474 local terms energy: -410.510499 where: bonds (distance) C4'-P energy: -83.243 bonds (distance) P-C4' energy: -94.077 flat angles C4'-P-C4' energy: -92.791 flat angles P-C4'-P energy: -46.118 tors. eta vs tors. theta energy: -94.281 Dist. restrs. and SS energy: 26.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2048.899174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.899174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.400266 (E_RNA) where: Base-Base interactions energy: -1467.433 where: short stacking energy: -599.717 Base-Backbone interact. energy: -1.607 local terms energy: -593.361049 where: bonds (distance) C4'-P energy: -114.002 bonds (distance) P-C4' energy: -111.814 flat angles C4'-P-C4' energy: -125.604 flat angles P-C4'-P energy: -83.752 tors. eta vs tors. theta energy: -158.189 Dist. restrs. and SS energy: 13.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2001.967291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.967291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.912261 (E_RNA) where: Base-Base interactions energy: -1439.596 where: short stacking energy: -593.250 Base-Backbone interact. energy: -2.494 local terms energy: -567.822555 where: bonds (distance) C4'-P energy: -111.316 bonds (distance) P-C4' energy: -98.425 flat angles C4'-P-C4' energy: -126.552 flat angles P-C4'-P energy: -76.715 tors. eta vs tors. theta energy: -154.815 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1933.868370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.868370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.220021 (E_RNA) where: Base-Base interactions energy: -1391.602 where: short stacking energy: -556.804 Base-Backbone interact. energy: -3.173 local terms energy: -550.445684 where: bonds (distance) C4'-P energy: -106.071 bonds (distance) P-C4' energy: -102.730 flat angles C4'-P-C4' energy: -128.052 flat angles P-C4'-P energy: -72.651 tors. eta vs tors. theta energy: -140.942 Dist. restrs. and SS energy: 11.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1817.964665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.964665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.812030 (E_RNA) where: Base-Base interactions energy: -1329.639 where: short stacking energy: -548.567 Base-Backbone interact. energy: 0.396 local terms energy: -511.569907 where: bonds (distance) C4'-P energy: -88.841 bonds (distance) P-C4' energy: -97.285 flat angles C4'-P-C4' energy: -113.974 flat angles P-C4'-P energy: -71.535 tors. eta vs tors. theta energy: -139.935 Dist. restrs. and SS energy: 22.847 (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: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1794.497611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.497611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.014110 (E_RNA) where: Base-Base interactions energy: -1284.763 where: short stacking energy: -535.194 Base-Backbone interact. energy: 0.371 local terms energy: -520.622702 where: bonds (distance) C4'-P energy: -100.342 bonds (distance) P-C4' energy: -97.843 flat angles C4'-P-C4' energy: -114.932 flat angles P-C4'-P energy: -68.477 tors. eta vs tors. theta energy: -139.028 Dist. restrs. and SS energy: 10.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1654.995807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.995807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.941920 (E_RNA) where: Base-Base interactions energy: -1187.432 where: short stacking energy: -490.498 Base-Backbone interact. energy: 2.113 local terms energy: -485.622771 where: bonds (distance) C4'-P energy: -101.709 bonds (distance) P-C4' energy: -105.621 flat angles C4'-P-C4' energy: -107.415 flat angles P-C4'-P energy: -64.609 tors. eta vs tors. theta energy: -106.269 Dist. restrs. and SS energy: 15.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1640.521824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.521824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.211598 (E_RNA) where: Base-Base interactions energy: -1160.697 where: short stacking energy: -504.145 Base-Backbone interact. energy: 1.699 local terms energy: -492.213459 where: bonds (distance) C4'-P energy: -100.372 bonds (distance) P-C4' energy: -81.763 flat angles C4'-P-C4' energy: -105.246 flat angles P-C4'-P energy: -82.860 tors. eta vs tors. theta energy: -121.972 Dist. restrs. and SS energy: 10.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1480.530843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.530843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.989757 (E_RNA) where: Base-Base interactions energy: -1055.913 where: short stacking energy: -438.378 Base-Backbone interact. energy: -1.546 local terms energy: -443.531098 where: bonds (distance) C4'-P energy: -91.025 bonds (distance) P-C4' energy: -79.897 flat angles C4'-P-C4' energy: -105.793 flat angles P-C4'-P energy: -64.740 tors. eta vs tors. theta energy: -102.076 Dist. restrs. and SS energy: 20.459 (S_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: -1449.580580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.580580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.053465 (E_RNA) where: Base-Base interactions energy: -1024.702 where: short stacking energy: -403.832 Base-Backbone interact. energy: -3.810 local terms energy: -443.541799 where: bonds (distance) C4'-P energy: -89.710 bonds (distance) P-C4' energy: -76.783 flat angles C4'-P-C4' energy: -106.295 flat angles P-C4'-P energy: -70.178 tors. eta vs tors. theta energy: -100.577 Dist. restrs. and SS energy: 22.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1410.371548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.371548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.413537 (E_RNA) where: Base-Base interactions energy: -980.278 where: short stacking energy: -432.196 Base-Backbone interact. energy: -2.345 local terms energy: -447.789989 where: bonds (distance) C4'-P energy: -91.735 bonds (distance) P-C4' energy: -87.116 flat angles C4'-P-C4' energy: -86.491 flat angles P-C4'-P energy: -78.825 tors. eta vs tors. theta energy: -103.623 Dist. restrs. and SS energy: 20.042 (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: 36 Temperature: 0.900000 Total energy: -2042.097735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.097735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.813122 (E_RNA) where: Base-Base interactions energy: -1465.466 where: short stacking energy: -617.693 Base-Backbone interact. energy: -2.381 local terms energy: -584.966337 where: bonds (distance) C4'-P energy: -106.610 bonds (distance) P-C4' energy: -110.431 flat angles C4'-P-C4' energy: -122.536 flat angles P-C4'-P energy: -86.551 tors. eta vs tors. theta energy: -158.839 Dist. restrs. and SS energy: 10.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2002.443862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.443862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.184074 (E_RNA) where: Base-Base interactions energy: -1425.686 where: short stacking energy: -586.473 Base-Backbone interact. energy: -3.735 local terms energy: -582.762584 where: bonds (distance) C4'-P energy: -102.475 bonds (distance) P-C4' energy: -110.313 flat angles C4'-P-C4' energy: -126.554 flat angles P-C4'-P energy: -87.117 tors. eta vs tors. theta energy: -156.304 Dist. restrs. and SS energy: 9.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1941.768418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.768418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.163525 (E_RNA) where: Base-Base interactions energy: -1400.661 where: short stacking energy: -543.162 Base-Backbone interact. energy: -0.145 local terms energy: -554.357566 where: bonds (distance) C4'-P energy: -116.152 bonds (distance) P-C4' energy: -105.203 flat angles C4'-P-C4' energy: -117.447 flat angles P-C4'-P energy: -75.370 tors. eta vs tors. theta energy: -140.185 Dist. restrs. and SS energy: 13.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1831.925353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.925353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.471295 (E_RNA) where: Base-Base interactions energy: -1307.204 where: short stacking energy: -553.802 Base-Backbone interact. energy: -2.212 local terms energy: -550.055226 where: bonds (distance) C4'-P energy: -104.301 bonds (distance) P-C4' energy: -108.108 flat angles C4'-P-C4' energy: -122.133 flat angles P-C4'-P energy: -67.984 tors. eta vs tors. theta energy: -147.527 Dist. restrs. and SS energy: 27.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1792.600797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.600797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.889833 (E_RNA) where: Base-Base interactions energy: -1287.816 where: short stacking energy: -528.183 Base-Backbone interact. energy: 0.871 local terms energy: -516.945478 where: bonds (distance) C4'-P energy: -93.381 bonds (distance) P-C4' energy: -111.003 flat angles C4'-P-C4' energy: -103.159 flat angles P-C4'-P energy: -66.966 tors. eta vs tors. theta energy: -142.436 Dist. restrs. and SS energy: 11.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1675.573067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.573067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.231344 (E_RNA) where: Base-Base interactions energy: -1205.253 where: short stacking energy: -483.054 Base-Backbone interact. energy: -0.674 local terms energy: -483.303866 where: bonds (distance) C4'-P energy: -103.816 bonds (distance) P-C4' energy: -102.693 flat angles C4'-P-C4' energy: -105.473 flat angles P-C4'-P energy: -67.477 tors. eta vs tors. theta energy: -103.846 Dist. restrs. and SS energy: 13.658 (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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1662.065621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.065621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.177216 (E_RNA) where: Base-Base interactions energy: -1182.030 where: short stacking energy: -511.944 Base-Backbone interact. energy: -3.013 local terms energy: -483.134100 where: bonds (distance) C4'-P energy: -115.760 bonds (distance) P-C4' energy: -88.070 flat angles C4'-P-C4' energy: -112.882 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -123.672 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1484.011983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.011983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.725855 (E_RNA) where: Base-Base interactions energy: -1067.965 where: short stacking energy: -478.152 Base-Backbone interact. energy: -0.521 local terms energy: -434.239532 where: bonds (distance) C4'-P energy: -86.367 bonds (distance) P-C4' energy: -81.931 flat angles C4'-P-C4' energy: -92.434 flat angles P-C4'-P energy: -67.150 tors. eta vs tors. theta energy: -106.357 Dist. restrs. and SS energy: 18.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1444.393789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.393789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.695290 (E_RNA) where: Base-Base interactions energy: -1030.600 where: short stacking energy: -440.663 Base-Backbone interact. energy: 2.439 local terms energy: -442.533956 where: bonds (distance) C4'-P energy: -94.861 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -107.504 flat angles P-C4'-P energy: -57.540 tors. eta vs tors. theta energy: -105.822 Dist. restrs. and SS energy: 26.302 (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: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1358.284977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.284977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.348256 (E_RNA) where: Base-Base interactions energy: -959.102 where: short stacking energy: -405.789 Base-Backbone interact. energy: 0.945 local terms energy: -420.191331 where: bonds (distance) C4'-P energy: -89.378 bonds (distance) P-C4' energy: -90.808 flat angles C4'-P-C4' energy: -96.027 flat angles P-C4'-P energy: -59.469 tors. eta vs tors. theta energy: -84.509 Dist. restrs. and SS energy: 20.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2042.917180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.917180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.620999 (E_RNA) where: Base-Base interactions energy: -1460.853 where: short stacking energy: -631.952 Base-Backbone interact. energy: 2.065 local terms energy: -593.833020 where: bonds (distance) C4'-P energy: -112.359 bonds (distance) P-C4' energy: -121.066 flat angles C4'-P-C4' energy: -117.125 flat angles P-C4'-P energy: -85.821 tors. eta vs tors. theta energy: -157.463 Dist. restrs. and SS energy: 9.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1963.264570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.264570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.741772 (E_RNA) where: Base-Base interactions energy: -1414.778 where: short stacking energy: -555.495 Base-Backbone interact. energy: -2.134 local terms energy: -555.829783 where: bonds (distance) C4'-P energy: -102.883 bonds (distance) P-C4' energy: -105.021 flat angles C4'-P-C4' energy: -114.902 flat angles P-C4'-P energy: -86.529 tors. eta vs tors. theta energy: -146.496 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1955.601357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.601357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.080497 (E_RNA) where: Base-Base interactions energy: -1415.687 where: short stacking energy: -580.499 Base-Backbone interact. energy: -1.193 local terms energy: -552.200482 where: bonds (distance) C4'-P energy: -99.926 bonds (distance) P-C4' energy: -111.476 flat angles C4'-P-C4' energy: -115.587 flat angles P-C4'-P energy: -74.497 tors. eta vs tors. theta energy: -150.714 Dist. restrs. and SS energy: 13.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1813.887743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.887743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.309952 (E_RNA) where: Base-Base interactions energy: -1290.766 where: short stacking energy: -545.060 Base-Backbone interact. energy: -2.537 local terms energy: -550.006390 where: bonds (distance) C4'-P energy: -104.387 bonds (distance) P-C4' energy: -114.480 flat angles C4'-P-C4' energy: -123.169 flat angles P-C4'-P energy: -71.291 tors. eta vs tors. theta energy: -136.680 Dist. restrs. and SS energy: 29.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1812.127158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.127158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.481447 (E_RNA) where: Base-Base interactions energy: -1287.766 where: short stacking energy: -532.179 Base-Backbone interact. energy: 1.034 local terms energy: -535.749793 where: bonds (distance) C4'-P energy: -83.637 bonds (distance) P-C4' energy: -112.075 flat angles C4'-P-C4' energy: -114.736 flat angles P-C4'-P energy: -76.700 tors. eta vs tors. theta energy: -148.602 Dist. restrs. and SS energy: 10.354 (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: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1676.387435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.387435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.767226 (E_RNA) where: Base-Base interactions energy: -1190.960 where: short stacking energy: -481.320 Base-Backbone interact. energy: -0.574 local terms energy: -494.233431 where: bonds (distance) C4'-P energy: -84.617 bonds (distance) P-C4' energy: -87.919 flat angles C4'-P-C4' energy: -122.154 flat angles P-C4'-P energy: -77.598 tors. eta vs tors. theta energy: -121.945 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1560.610834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.610834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.824303 (E_RNA) where: Base-Base interactions energy: -1118.462 where: short stacking energy: -477.456 Base-Backbone interact. energy: 2.878 local terms energy: -456.239984 where: bonds (distance) C4'-P energy: -80.026 bonds (distance) P-C4' energy: -98.082 flat angles C4'-P-C4' energy: -116.161 flat angles P-C4'-P energy: -51.126 tors. eta vs tors. theta energy: -110.844 Dist. restrs. and SS energy: 11.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1491.322629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.322629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.369646 (E_RNA) where: Base-Base interactions energy: -1074.134 where: short stacking energy: -474.718 Base-Backbone interact. energy: 0.091 local terms energy: -452.326436 where: bonds (distance) C4'-P energy: -106.513 bonds (distance) P-C4' energy: -74.639 flat angles C4'-P-C4' energy: -99.503 flat angles P-C4'-P energy: -48.972 tors. eta vs tors. theta energy: -122.700 Dist. restrs. and SS energy: 35.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1442.926447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.926447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.260013 (E_RNA) where: Base-Base interactions energy: -1007.346 where: short stacking energy: -443.123 Base-Backbone interact. energy: -1.094 local terms energy: -461.820024 where: bonds (distance) C4'-P energy: -103.254 bonds (distance) P-C4' energy: -74.425 flat angles C4'-P-C4' energy: -97.419 flat angles P-C4'-P energy: -77.833 tors. eta vs tors. theta energy: -108.890 Dist. restrs. and SS energy: 27.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1350.384478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.384478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.794704 (E_RNA) where: Base-Base interactions energy: -971.114 where: short stacking energy: -427.396 Base-Backbone interact. energy: 6.712 local terms energy: -407.392994 where: bonds (distance) C4'-P energy: -83.043 bonds (distance) P-C4' energy: -84.070 flat angles C4'-P-C4' energy: -109.819 flat angles P-C4'-P energy: -47.344 tors. eta vs tors. theta energy: -83.117 Dist. restrs. and SS energy: 21.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2081.300009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.300009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.691651 (E_RNA) where: Base-Base interactions energy: -1480.009 where: short stacking energy: -609.675 Base-Backbone interact. energy: -1.050 local terms energy: -607.632980 where: bonds (distance) C4'-P energy: -119.285 bonds (distance) P-C4' energy: -123.320 flat angles C4'-P-C4' energy: -128.665 flat angles P-C4'-P energy: -78.828 tors. eta vs tors. theta energy: -157.536 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2013.554874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.554874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.777554 (E_RNA) where: Base-Base interactions energy: -1436.250 where: short stacking energy: -601.206 Base-Backbone interact. energy: -3.144 local terms energy: -582.383692 where: bonds (distance) C4'-P energy: -109.875 bonds (distance) P-C4' energy: -105.568 flat angles C4'-P-C4' energy: -129.747 flat angles P-C4'-P energy: -80.123 tors. eta vs tors. theta energy: -157.071 Dist. restrs. and SS energy: 8.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1908.178780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.178780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.608400 (E_RNA) where: Base-Base interactions energy: -1384.507 where: short stacking energy: -543.803 Base-Backbone interact. energy: -2.241 local terms energy: -531.860708 where: bonds (distance) C4'-P energy: -103.007 bonds (distance) P-C4' energy: -112.741 flat angles C4'-P-C4' energy: -103.285 flat angles P-C4'-P energy: -74.062 tors. eta vs tors. theta energy: -138.765 Dist. restrs. and SS energy: 10.430 (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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1821.079503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.079503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.643832 (E_RNA) where: Base-Base interactions energy: -1294.155 where: short stacking energy: -537.516 Base-Backbone interact. energy: -0.620 local terms energy: -554.869479 where: bonds (distance) C4'-P energy: -112.805 bonds (distance) P-C4' energy: -104.731 flat angles C4'-P-C4' energy: -122.941 flat angles P-C4'-P energy: -74.010 tors. eta vs tors. theta energy: -140.382 Dist. restrs. and SS energy: 28.564 (S_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: -1814.796006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.796006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.793176 (E_RNA) where: Base-Base interactions energy: -1308.715 where: short stacking energy: -549.070 Base-Backbone interact. energy: 1.907 local terms energy: -516.984456 where: bonds (distance) C4'-P energy: -95.566 bonds (distance) P-C4' energy: -104.335 flat angles C4'-P-C4' energy: -109.658 flat angles P-C4'-P energy: -68.561 tors. eta vs tors. theta energy: -138.865 Dist. restrs. and SS energy: 8.997 (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: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1685.091948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.091948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.626691 (E_RNA) where: Base-Base interactions energy: -1177.620 where: short stacking energy: -500.297 Base-Backbone interact. energy: 1.215 local terms energy: -514.222448 where: bonds (distance) C4'-P energy: -100.632 bonds (distance) P-C4' energy: -103.795 flat angles C4'-P-C4' energy: -110.754 flat angles P-C4'-P energy: -78.984 tors. eta vs tors. theta energy: -120.058 Dist. restrs. and SS energy: 5.535 (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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1575.892240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.892240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.912850 (E_RNA) where: Base-Base interactions energy: -1112.335 where: short stacking energy: -459.241 Base-Backbone interact. energy: 0.098 local terms energy: -470.675540 where: bonds (distance) C4'-P energy: -98.288 bonds (distance) P-C4' energy: -86.649 flat angles C4'-P-C4' energy: -115.070 flat angles P-C4'-P energy: -75.399 tors. eta vs tors. theta energy: -95.270 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1470.103634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.103634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.155994 (E_RNA) where: Base-Base interactions energy: -1082.630 where: short stacking energy: -457.556 Base-Backbone interact. energy: 4.658 local terms energy: -431.184280 where: bonds (distance) C4'-P energy: -83.121 bonds (distance) P-C4' energy: -85.016 flat angles C4'-P-C4' energy: -100.203 flat angles P-C4'-P energy: -52.217 tors. eta vs tors. theta energy: -110.627 Dist. restrs. and SS energy: 39.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1453.567734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.567734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.598867 (E_RNA) where: Base-Base interactions energy: -1053.636 where: short stacking energy: -457.896 Base-Backbone interact. energy: 1.584 local terms energy: -421.546897 where: bonds (distance) C4'-P energy: -68.790 bonds (distance) P-C4' energy: -87.924 flat angles C4'-P-C4' energy: -99.784 flat angles P-C4'-P energy: -64.328 tors. eta vs tors. theta energy: -100.722 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: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1352.254919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.254919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.181728 (E_RNA) where: Base-Base interactions energy: -945.180 where: short stacking energy: -388.252 Base-Backbone interact. energy: -1.949 local terms energy: -421.052457 where: bonds (distance) C4'-P energy: -91.383 bonds (distance) P-C4' energy: -108.174 flat angles C4'-P-C4' energy: -89.636 flat angles P-C4'-P energy: -54.536 tors. eta vs tors. theta energy: -77.324 Dist. restrs. and SS energy: 15.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2044.513147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.513147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.163639 (E_RNA) where: Base-Base interactions energy: -1482.835 where: short stacking energy: -627.584 Base-Backbone interact. energy: -1.411 local terms energy: -568.918470 where: bonds (distance) C4'-P energy: -102.603 bonds (distance) P-C4' energy: -110.889 flat angles C4'-P-C4' energy: -111.288 flat angles P-C4'-P energy: -84.908 tors. eta vs tors. theta energy: -159.232 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2019.436502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.436502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.982128 (E_RNA) where: Base-Base interactions energy: -1445.859 where: short stacking energy: -608.187 Base-Backbone interact. energy: -2.714 local terms energy: -582.409605 where: bonds (distance) C4'-P energy: -106.719 bonds (distance) P-C4' energy: -96.005 flat angles C4'-P-C4' energy: -136.771 flat angles P-C4'-P energy: -79.079 tors. eta vs tors. theta energy: -163.835 Dist. restrs. and SS energy: 11.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1931.216898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.216898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.302478 (E_RNA) where: Base-Base interactions energy: -1397.379 where: short stacking energy: -573.034 Base-Backbone interact. energy: -1.966 local terms energy: -545.957783 where: bonds (distance) C4'-P energy: -101.049 bonds (distance) P-C4' energy: -105.413 flat angles C4'-P-C4' energy: -118.921 flat angles P-C4'-P energy: -75.075 tors. eta vs tors. theta energy: -145.500 Dist. restrs. and SS energy: 14.086 (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: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1815.232133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.232133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.294906 (E_RNA) where: Base-Base interactions energy: -1316.701 where: short stacking energy: -550.484 Base-Backbone interact. energy: -4.409 local terms energy: -522.184414 where: bonds (distance) C4'-P energy: -88.319 bonds (distance) P-C4' energy: -93.927 flat angles C4'-P-C4' energy: -113.820 flat angles P-C4'-P energy: -77.533 tors. eta vs tors. theta energy: -148.586 Dist. restrs. and SS energy: 28.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1818.238570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.238570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.423225 (E_RNA) where: Base-Base interactions energy: -1269.766 where: short stacking energy: -537.752 Base-Backbone interact. energy: 1.572 local terms energy: -556.229656 where: bonds (distance) C4'-P energy: -106.973 bonds (distance) P-C4' energy: -113.340 flat angles C4'-P-C4' energy: -118.817 flat angles P-C4'-P energy: -78.536 tors. eta vs tors. theta energy: -138.564 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1724.733356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.733356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.526920 (E_RNA) where: Base-Base interactions energy: -1214.821 where: short stacking energy: -504.982 Base-Backbone interact. energy: -1.876 local terms energy: -517.830082 where: bonds (distance) C4'-P energy: -118.989 bonds (distance) P-C4' energy: -92.413 flat angles C4'-P-C4' energy: -114.988 flat angles P-C4'-P energy: -77.345 tors. eta vs tors. theta energy: -114.095 Dist. restrs. and SS energy: 9.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1566.215871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.215871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.132781 (E_RNA) where: Base-Base interactions energy: -1129.421 where: short stacking energy: -477.883 Base-Backbone interact. energy: 5.624 local terms energy: -455.335873 where: bonds (distance) C4'-P energy: -103.411 bonds (distance) P-C4' energy: -96.341 flat angles C4'-P-C4' energy: -109.337 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -98.294 Dist. restrs. and SS energy: 12.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1465.549686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.549686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.752235 (E_RNA) where: Base-Base interactions energy: -1050.503 where: short stacking energy: -470.619 Base-Backbone interact. energy: -1.678 local terms energy: -452.570649 where: bonds (distance) C4'-P energy: -86.370 bonds (distance) P-C4' energy: -105.385 flat angles C4'-P-C4' energy: -98.077 flat angles P-C4'-P energy: -53.642 tors. eta vs tors. theta energy: -109.095 Dist. restrs. and SS energy: 39.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1426.670237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.670237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.885365 (E_RNA) where: Base-Base interactions energy: -1018.140 where: short stacking energy: -451.989 Base-Backbone interact. energy: 1.866 local terms energy: -430.610469 where: bonds (distance) C4'-P energy: -93.287 bonds (distance) P-C4' energy: -81.556 flat angles C4'-P-C4' energy: -92.889 flat angles P-C4'-P energy: -54.921 tors. eta vs tors. theta energy: -107.958 Dist. restrs. and SS energy: 20.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1373.423721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.423721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.889403 (E_RNA) where: Base-Base interactions energy: -1000.069 where: short stacking energy: -403.904 Base-Backbone interact. energy: -2.926 local terms energy: -385.894262 where: bonds (distance) C4'-P energy: -73.490 bonds (distance) P-C4' energy: -92.075 flat angles C4'-P-C4' energy: -99.019 flat angles P-C4'-P energy: -48.575 tors. eta vs tors. theta energy: -72.735 Dist. restrs. and SS energy: 15.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2055.782236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.782236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.505799 (E_RNA) where: Base-Base interactions energy: -1455.075 where: short stacking energy: -594.742 Base-Backbone interact. energy: 2.965 local terms energy: -612.395603 where: bonds (distance) C4'-P energy: -115.710 bonds (distance) P-C4' energy: -119.267 flat angles C4'-P-C4' energy: -131.131 flat angles P-C4'-P energy: -86.186 tors. eta vs tors. theta energy: -160.100 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1989.499204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.499204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.508107 (E_RNA) where: Base-Base interactions energy: -1424.945 where: short stacking energy: -583.053 Base-Backbone interact. energy: -2.206 local terms energy: -575.356538 where: bonds (distance) C4'-P energy: -106.965 bonds (distance) P-C4' energy: -109.895 flat angles C4'-P-C4' energy: -128.175 flat angles P-C4'-P energy: -77.057 tors. eta vs tors. theta energy: -153.265 Dist. restrs. and SS energy: 13.009 (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: 40 Temperature: 1.000000 Total energy: -1902.223173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.223173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.201931 (E_RNA) where: Base-Base interactions energy: -1350.907 where: short stacking energy: -561.545 Base-Backbone interact. energy: -0.279 local terms energy: -562.015841 where: bonds (distance) C4'-P energy: -110.486 bonds (distance) P-C4' energy: -114.026 flat angles C4'-P-C4' energy: -115.585 flat angles P-C4'-P energy: -79.433 tors. eta vs tors. theta energy: -142.486 Dist. restrs. and SS energy: 10.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1795.942596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.942596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.235426 (E_RNA) where: Base-Base interactions energy: -1283.650 where: short stacking energy: -528.675 Base-Backbone interact. energy: -1.435 local terms energy: -530.149747 where: bonds (distance) C4'-P energy: -92.077 bonds (distance) P-C4' energy: -103.845 flat angles C4'-P-C4' energy: -117.325 flat angles P-C4'-P energy: -81.853 tors. eta vs tors. theta energy: -135.050 Dist. restrs. and SS energy: 19.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1815.599325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.599325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.865080 (E_RNA) where: Base-Base interactions energy: -1302.793 where: short stacking energy: -580.104 Base-Backbone interact. energy: -0.913 local terms energy: -523.158936 where: bonds (distance) C4'-P energy: -83.513 bonds (distance) P-C4' energy: -109.580 flat angles C4'-P-C4' energy: -115.054 flat angles P-C4'-P energy: -70.542 tors. eta vs tors. theta energy: -144.470 Dist. restrs. and SS energy: 11.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1775.604636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.604636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.187225 (E_RNA) where: Base-Base interactions energy: -1245.081 where: short stacking energy: -534.678 Base-Backbone interact. energy: -0.710 local terms energy: -538.396131 where: bonds (distance) C4'-P energy: -101.829 bonds (distance) P-C4' energy: -99.101 flat angles C4'-P-C4' energy: -122.572 flat angles P-C4'-P energy: -80.833 tors. eta vs tors. theta energy: -134.061 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: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1615.346206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.346206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.109729 (E_RNA) where: Base-Base interactions energy: -1161.057 where: short stacking energy: -485.478 Base-Backbone interact. energy: 1.004 local terms energy: -463.056803 where: bonds (distance) C4'-P energy: -84.517 bonds (distance) P-C4' energy: -89.783 flat angles C4'-P-C4' energy: -100.820 flat angles P-C4'-P energy: -70.673 tors. eta vs tors. theta energy: -117.264 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: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1492.884905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.884905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.618739 (E_RNA) where: Base-Base interactions energy: -1054.739 where: short stacking energy: -460.917 Base-Backbone interact. energy: -0.771 local terms energy: -456.109289 where: bonds (distance) C4'-P energy: -94.843 bonds (distance) P-C4' energy: -99.913 flat angles C4'-P-C4' energy: -90.566 flat angles P-C4'-P energy: -66.952 tors. eta vs tors. theta energy: -103.836 Dist. restrs. and SS energy: 18.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1415.131227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.131227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.851272 (E_RNA) where: Base-Base interactions energy: -988.056 where: short stacking energy: -428.762 Base-Backbone interact. energy: 0.036 local terms energy: -447.831049 where: bonds (distance) C4'-P energy: -85.728 bonds (distance) P-C4' energy: -93.076 flat angles C4'-P-C4' energy: -106.742 flat angles P-C4'-P energy: -68.254 tors. eta vs tors. theta energy: -94.031 Dist. restrs. and SS energy: 20.720 (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: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1400.473912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.473912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.483127 (E_RNA) where: Base-Base interactions energy: -1004.413 where: short stacking energy: -418.505 Base-Backbone interact. energy: -1.023 local terms energy: -414.047151 where: bonds (distance) C4'-P energy: -86.600 bonds (distance) P-C4' energy: -93.881 flat angles C4'-P-C4' energy: -93.170 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -102.258 Dist. restrs. and SS energy: 19.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2048.543132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.543132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.619273 (E_RNA) where: Base-Base interactions energy: -1439.958 where: short stacking energy: -617.164 Base-Backbone interact. energy: -0.563 local terms energy: -616.098275 where: bonds (distance) C4'-P energy: -115.830 bonds (distance) P-C4' energy: -129.680 flat angles C4'-P-C4' energy: -126.700 flat angles P-C4'-P energy: -78.594 tors. eta vs tors. theta energy: -165.293 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1995.790194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.790194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.864520 (E_RNA) where: Base-Base interactions energy: -1415.773 where: short stacking energy: -578.942 Base-Backbone interact. energy: 2.159 local terms energy: -593.250960 where: bonds (distance) C4'-P energy: -106.882 bonds (distance) P-C4' energy: -119.491 flat angles C4'-P-C4' energy: -124.748 flat angles P-C4'-P energy: -74.888 tors. eta vs tors. theta energy: -167.242 Dist. restrs. and SS energy: 11.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1880.001353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.001353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.975077 (E_RNA) where: Base-Base interactions energy: -1357.045 where: short stacking energy: -547.224 Base-Backbone interact. energy: 0.703 local terms energy: -533.632964 where: bonds (distance) C4'-P energy: -94.607 bonds (distance) P-C4' energy: -108.508 flat angles C4'-P-C4' energy: -114.511 flat angles P-C4'-P energy: -76.269 tors. eta vs tors. theta energy: -139.738 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1846.692311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.692311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.429519 (E_RNA) where: Base-Base interactions energy: -1320.138 where: short stacking energy: -573.306 Base-Backbone interact. energy: -3.707 local terms energy: -554.584630 where: bonds (distance) C4'-P energy: -105.074 bonds (distance) P-C4' energy: -100.937 flat angles C4'-P-C4' energy: -125.052 flat angles P-C4'-P energy: -69.884 tors. eta vs tors. theta energy: -153.636 Dist. restrs. and SS energy: 31.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1780.678948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.678948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.311133 (E_RNA) where: Base-Base interactions energy: -1281.317 where: short stacking energy: -538.144 Base-Backbone interact. energy: -1.789 local terms energy: -503.205702 where: bonds (distance) C4'-P energy: -87.867 bonds (distance) P-C4' energy: -98.020 flat angles C4'-P-C4' energy: -106.388 flat angles P-C4'-P energy: -74.448 tors. eta vs tors. theta energy: -136.483 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1811.885027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.885027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.005485 (E_RNA) where: Base-Base interactions energy: -1320.707 where: short stacking energy: -531.623 Base-Backbone interact. energy: -2.550 local terms energy: -498.748958 where: bonds (distance) C4'-P energy: -83.082 bonds (distance) P-C4' energy: -96.978 flat angles C4'-P-C4' energy: -111.387 flat angles P-C4'-P energy: -70.894 tors. eta vs tors. theta energy: -136.409 Dist. restrs. and SS energy: 10.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1596.055431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.055431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.050187 (E_RNA) where: Base-Base interactions energy: -1169.750 where: short stacking energy: -487.197 Base-Backbone interact. energy: 3.512 local terms energy: -438.811329 where: bonds (distance) C4'-P energy: -82.769 bonds (distance) P-C4' energy: -69.013 flat angles C4'-P-C4' energy: -109.335 flat angles P-C4'-P energy: -66.711 tors. eta vs tors. theta energy: -110.984 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1484.531411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.531411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.429990 (E_RNA) where: Base-Base interactions energy: -1058.214 where: short stacking energy: -443.233 Base-Backbone interact. energy: -0.784 local terms energy: -449.432277 where: bonds (distance) C4'-P energy: -72.861 bonds (distance) P-C4' energy: -90.734 flat angles C4'-P-C4' energy: -117.324 flat angles P-C4'-P energy: -64.284 tors. eta vs tors. theta energy: -104.230 Dist. restrs. and SS energy: 23.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1396.362530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.362530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.989181 (E_RNA) where: Base-Base interactions energy: -1010.417 where: short stacking energy: -433.868 Base-Backbone interact. energy: -0.506 local terms energy: -410.065662 where: bonds (distance) C4'-P energy: -78.817 bonds (distance) P-C4' energy: -88.720 flat angles C4'-P-C4' energy: -105.787 flat angles P-C4'-P energy: -52.193 tors. eta vs tors. theta energy: -84.549 Dist. restrs. and SS energy: 24.627 (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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1411.225434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.225434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.598372 (E_RNA) where: Base-Base interactions energy: -1013.894 where: short stacking energy: -423.933 Base-Backbone interact. energy: -0.482 local terms energy: -417.222829 where: bonds (distance) C4'-P energy: -81.939 bonds (distance) P-C4' energy: -89.365 flat angles C4'-P-C4' energy: -100.148 flat angles P-C4'-P energy: -56.504 tors. eta vs tors. theta energy: -89.268 Dist. restrs. and SS energy: 20.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2062.559374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.559374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.386482 (E_RNA) where: Base-Base interactions energy: -1490.085 where: short stacking energy: -616.213 Base-Backbone interact. energy: -2.022 local terms energy: -575.279583 where: bonds (distance) C4'-P energy: -94.761 bonds (distance) P-C4' energy: -106.678 flat angles C4'-P-C4' energy: -124.171 flat angles P-C4'-P energy: -87.876 tors. eta vs tors. theta energy: -161.794 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1971.821587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.821587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.568429 (E_RNA) where: Base-Base interactions energy: -1424.572 where: short stacking energy: -598.177 Base-Backbone interact. energy: 0.888 local terms energy: -560.884031 where: bonds (distance) C4'-P energy: -104.371 bonds (distance) P-C4' energy: -100.187 flat angles C4'-P-C4' energy: -116.258 flat angles P-C4'-P energy: -76.746 tors. eta vs tors. theta energy: -163.321 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: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1928.366193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.366193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.238579 (E_RNA) where: Base-Base interactions energy: -1366.452 where: short stacking energy: -569.236 Base-Backbone interact. energy: -1.573 local terms energy: -571.213236 where: bonds (distance) C4'-P energy: -113.138 bonds (distance) P-C4' energy: -122.283 flat angles C4'-P-C4' energy: -115.149 flat angles P-C4'-P energy: -70.532 tors. eta vs tors. theta energy: -150.111 Dist. restrs. and SS energy: 10.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1860.467265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.467265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.778090 (E_RNA) where: Base-Base interactions energy: -1343.763 where: short stacking energy: -554.657 Base-Backbone interact. energy: -3.557 local terms energy: -540.458097 where: bonds (distance) C4'-P energy: -109.913 bonds (distance) P-C4' energy: -86.383 flat angles C4'-P-C4' energy: -125.102 flat angles P-C4'-P energy: -83.508 tors. eta vs tors. theta energy: -135.552 Dist. restrs. and SS energy: 27.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1853.424069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.424069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.890965 (E_RNA) where: Base-Base interactions energy: -1324.059 where: short stacking energy: -549.734 Base-Backbone interact. energy: -1.854 local terms energy: -538.978489 where: bonds (distance) C4'-P energy: -93.986 bonds (distance) P-C4' energy: -112.404 flat angles C4'-P-C4' energy: -116.057 flat angles P-C4'-P energy: -81.145 tors. eta vs tors. theta energy: -135.386 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: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1768.831626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.831626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.381348 (E_RNA) where: Base-Base interactions energy: -1267.551 where: short stacking energy: -541.796 Base-Backbone interact. energy: -2.110 local terms energy: -504.720224 where: bonds (distance) C4'-P energy: -85.757 bonds (distance) P-C4' energy: -99.591 flat angles C4'-P-C4' energy: -108.478 flat angles P-C4'-P energy: -73.766 tors. eta vs tors. theta energy: -137.127 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: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1600.502878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.502878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.081709 (E_RNA) where: Base-Base interactions energy: -1163.282 where: short stacking energy: -470.096 Base-Backbone interact. energy: 1.252 local terms energy: -449.052371 where: bonds (distance) C4'-P energy: -76.641 bonds (distance) P-C4' energy: -108.333 flat angles C4'-P-C4' energy: -110.032 flat angles P-C4'-P energy: -57.414 tors. eta vs tors. theta energy: -96.633 Dist. restrs. and SS energy: 10.579 (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: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1544.369256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.369256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.836314 (E_RNA) where: Base-Base interactions energy: -1115.246 where: short stacking energy: -429.347 Base-Backbone interact. energy: -0.375 local terms energy: -441.215849 where: bonds (distance) C4'-P energy: -81.852 bonds (distance) P-C4' energy: -94.707 flat angles C4'-P-C4' energy: -94.260 flat angles P-C4'-P energy: -53.018 tors. eta vs tors. theta energy: -117.378 Dist. restrs. and SS energy: 12.467 (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: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1409.509531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.509531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.781068 (E_RNA) where: Base-Base interactions energy: -1006.446 where: short stacking energy: -453.300 Base-Backbone interact. energy: 3.343 local terms energy: -433.677921 where: bonds (distance) C4'-P energy: -81.730 bonds (distance) P-C4' energy: -91.342 flat angles C4'-P-C4' energy: -100.513 flat angles P-C4'-P energy: -59.058 tors. eta vs tors. theta energy: -101.034 Dist. restrs. and SS energy: 27.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1376.418696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.418696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.759321 (E_RNA) where: Base-Base interactions energy: -966.642 where: short stacking energy: -389.654 Base-Backbone interact. energy: -3.892 local terms energy: -430.225906 where: bonds (distance) C4'-P energy: -95.770 bonds (distance) P-C4' energy: -91.530 flat angles C4'-P-C4' energy: -98.770 flat angles P-C4'-P energy: -62.076 tors. eta vs tors. theta energy: -82.080 Dist. restrs. and SS energy: 24.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2085.389091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.389091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.467898 (E_RNA) where: Base-Base interactions energy: -1489.769 where: short stacking energy: -620.366 Base-Backbone interact. energy: -2.205 local terms energy: -598.494051 where: bonds (distance) C4'-P energy: -112.277 bonds (distance) P-C4' energy: -113.608 flat angles C4'-P-C4' energy: -126.185 flat angles P-C4'-P energy: -86.685 tors. eta vs tors. theta energy: -159.739 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2020.340539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.340539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.705830 (E_RNA) where: Base-Base interactions energy: -1471.682 where: short stacking energy: -587.937 Base-Backbone interact. energy: -3.536 local terms energy: -558.487838 where: bonds (distance) C4'-P energy: -96.052 bonds (distance) P-C4' energy: -108.456 flat angles C4'-P-C4' energy: -114.394 flat angles P-C4'-P energy: -82.608 tors. eta vs tors. theta energy: -156.978 Dist. restrs. and SS energy: 13.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1932.809960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.809960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.196998 (E_RNA) where: Base-Base interactions energy: -1388.210 where: short stacking energy: -571.814 Base-Backbone interact. energy: -1.703 local terms energy: -556.283708 where: bonds (distance) C4'-P energy: -108.031 bonds (distance) P-C4' energy: -106.448 flat angles C4'-P-C4' energy: -121.693 flat angles P-C4'-P energy: -76.780 tors. eta vs tors. theta energy: -143.331 Dist. restrs. and SS energy: 13.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1895.071225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.071225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.748364 (E_RNA) where: Base-Base interactions energy: -1360.148 where: short stacking energy: -559.923 Base-Backbone interact. energy: -1.416 local terms energy: -540.184404 where: bonds (distance) C4'-P energy: -104.461 bonds (distance) P-C4' energy: -97.634 flat angles C4'-P-C4' energy: -115.405 flat angles P-C4'-P energy: -80.927 tors. eta vs tors. theta energy: -141.757 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1771.820584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.820584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.785818 (E_RNA) where: Base-Base interactions energy: -1263.760 where: short stacking energy: -538.553 Base-Backbone interact. energy: -2.693 local terms energy: -528.333074 where: bonds (distance) C4'-P energy: -85.429 bonds (distance) P-C4' energy: -110.347 flat angles C4'-P-C4' energy: -118.755 flat angles P-C4'-P energy: -82.054 tors. eta vs tors. theta energy: -131.748 Dist. restrs. and SS energy: 22.965 (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: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1740.028117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.028117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.188081 (E_RNA) where: Base-Base interactions energy: -1250.635 where: short stacking energy: -517.963 Base-Backbone interact. energy: -3.656 local terms energy: -493.897957 where: bonds (distance) C4'-P energy: -97.353 bonds (distance) P-C4' energy: -92.282 flat angles C4'-P-C4' energy: -111.214 flat angles P-C4'-P energy: -60.393 tors. eta vs tors. theta energy: -132.656 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1624.673429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.673429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.527617 (E_RNA) where: Base-Base interactions energy: -1168.212 where: short stacking energy: -495.748 Base-Backbone interact. energy: 6.066 local terms energy: -472.381515 where: bonds (distance) C4'-P energy: -91.495 bonds (distance) P-C4' energy: -89.803 flat angles C4'-P-C4' energy: -119.227 flat angles P-C4'-P energy: -62.783 tors. eta vs tors. theta energy: -109.073 Dist. restrs. and SS energy: 9.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1459.798116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.798116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.389439 (E_RNA) where: Base-Base interactions energy: -1051.944 where: short stacking energy: -450.873 Base-Backbone interact. energy: 0.698 local terms energy: -430.143578 where: bonds (distance) C4'-P energy: -83.331 bonds (distance) P-C4' energy: -95.388 flat angles C4'-P-C4' energy: -114.074 flat angles P-C4'-P energy: -50.651 tors. eta vs tors. theta energy: -86.699 Dist. restrs. and SS energy: 21.591 (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: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1431.280632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.280632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.868342 (E_RNA) where: Base-Base interactions energy: -1030.230 where: short stacking energy: -442.363 Base-Backbone interact. energy: -2.051 local terms energy: -422.586910 where: bonds (distance) C4'-P energy: -89.690 bonds (distance) P-C4' energy: -88.863 flat angles C4'-P-C4' energy: -96.069 flat angles P-C4'-P energy: -54.060 tors. eta vs tors. theta energy: -93.904 Dist. restrs. and SS energy: 23.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1396.085226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.085226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.558033 (E_RNA) where: Base-Base interactions energy: -1014.623 where: short stacking energy: -401.709 Base-Backbone interact. energy: -0.508 local terms energy: -400.426974 where: bonds (distance) C4'-P energy: -89.246 bonds (distance) P-C4' energy: -97.759 flat angles C4'-P-C4' energy: -79.299 flat angles P-C4'-P energy: -55.236 tors. eta vs tors. theta energy: -78.886 Dist. restrs. and SS energy: 19.473 (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: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2057.227525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.227525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.450205 (E_RNA) where: Base-Base interactions energy: -1483.905 where: short stacking energy: -630.248 Base-Backbone interact. energy: 3.252 local terms energy: -584.796973 where: bonds (distance) C4'-P energy: -104.071 bonds (distance) P-C4' energy: -111.003 flat angles C4'-P-C4' energy: -129.544 flat angles P-C4'-P energy: -80.000 tors. eta vs tors. theta energy: -160.178 Dist. restrs. and SS energy: 8.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2005.464025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.464025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.159242 (E_RNA) where: Base-Base interactions energy: -1429.977 where: short stacking energy: -593.088 Base-Backbone interact. energy: -3.591 local terms energy: -584.591045 where: bonds (distance) C4'-P energy: -103.193 bonds (distance) P-C4' energy: -113.106 flat angles C4'-P-C4' energy: -122.216 flat angles P-C4'-P energy: -85.959 tors. eta vs tors. theta energy: -160.117 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: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1926.583968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.583968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.212592 (E_RNA) where: Base-Base interactions energy: -1370.521 where: short stacking energy: -569.589 Base-Backbone interact. energy: -2.284 local terms energy: -562.407215 where: bonds (distance) C4'-P energy: -105.956 bonds (distance) P-C4' energy: -119.362 flat angles C4'-P-C4' energy: -116.197 flat angles P-C4'-P energy: -74.917 tors. eta vs tors. theta energy: -145.976 Dist. restrs. and SS energy: 8.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1849.350327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.350327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.578036 (E_RNA) where: Base-Base interactions energy: -1323.612 where: short stacking energy: -544.564 Base-Backbone interact. energy: -2.682 local terms energy: -542.284282 where: bonds (distance) C4'-P energy: -103.894 bonds (distance) P-C4' energy: -99.077 flat angles C4'-P-C4' energy: -126.731 flat angles P-C4'-P energy: -78.632 tors. eta vs tors. theta energy: -133.951 Dist. restrs. and SS energy: 19.228 (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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1744.450837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.450837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.626856 (E_RNA) where: Base-Base interactions energy: -1228.415 where: short stacking energy: -526.629 Base-Backbone interact. energy: -1.064 local terms energy: -521.148312 where: bonds (distance) C4'-P energy: -96.479 bonds (distance) P-C4' energy: -105.811 flat angles C4'-P-C4' energy: -113.925 flat angles P-C4'-P energy: -66.684 tors. eta vs tors. theta energy: -138.250 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1724.923203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.923203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.252157 (E_RNA) where: Base-Base interactions energy: -1232.570 where: short stacking energy: -531.612 Base-Backbone interact. energy: -0.222 local terms energy: -520.460100 where: bonds (distance) C4'-P energy: -86.954 bonds (distance) P-C4' energy: -106.444 flat angles C4'-P-C4' energy: -115.639 flat angles P-C4'-P energy: -70.299 tors. eta vs tors. theta energy: -141.124 Dist. restrs. and SS energy: 28.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1648.659024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.659024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.625618 (E_RNA) where: Base-Base interactions energy: -1196.341 where: short stacking energy: -487.229 Base-Backbone interact. energy: 5.971 local terms energy: -473.255817 where: bonds (distance) C4'-P energy: -90.058 bonds (distance) P-C4' energy: -92.617 flat angles C4'-P-C4' energy: -103.343 flat angles P-C4'-P energy: -76.600 tors. eta vs tors. theta energy: -110.638 Dist. restrs. and SS energy: 14.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1471.175416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.175416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.488757 (E_RNA) where: Base-Base interactions energy: -1032.227 where: short stacking energy: -443.670 Base-Backbone interact. energy: -1.723 local terms energy: -455.539094 where: bonds (distance) C4'-P energy: -95.797 bonds (distance) P-C4' energy: -95.128 flat angles C4'-P-C4' energy: -88.754 flat angles P-C4'-P energy: -75.825 tors. eta vs tors. theta energy: -100.035 Dist. restrs. and SS energy: 18.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1503.394416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.394416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.957685 (E_RNA) where: Base-Base interactions energy: -1060.284 where: short stacking energy: -446.439 Base-Backbone interact. energy: -0.470 local terms energy: -454.203022 where: bonds (distance) C4'-P energy: -88.674 bonds (distance) P-C4' energy: -85.599 flat angles C4'-P-C4' energy: -105.804 flat angles P-C4'-P energy: -66.503 tors. eta vs tors. theta energy: -107.622 Dist. restrs. and SS energy: 11.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1354.569098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.569098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.202691 (E_RNA) where: Base-Base interactions energy: -990.098 where: short stacking energy: -400.392 Base-Backbone interact. energy: 5.400 local terms energy: -400.504780 where: bonds (distance) C4'-P energy: -88.955 bonds (distance) P-C4' energy: -88.020 flat angles C4'-P-C4' energy: -89.424 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -95.618 Dist. restrs. and SS energy: 30.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2096.167063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.167063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.965671 (E_RNA) where: Base-Base interactions energy: -1484.230 where: short stacking energy: -620.549 Base-Backbone interact. energy: -0.106 local terms energy: -617.630333 where: bonds (distance) C4'-P energy: -121.615 bonds (distance) P-C4' energy: -117.572 flat angles C4'-P-C4' energy: -132.445 flat angles P-C4'-P energy: -84.148 tors. eta vs tors. theta energy: -161.850 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2023.757342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.757342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.500852 (E_RNA) where: Base-Base interactions energy: -1418.853 where: short stacking energy: -599.989 Base-Backbone interact. energy: -3.012 local terms energy: -611.635898 where: bonds (distance) C4'-P energy: -112.489 bonds (distance) P-C4' energy: -111.814 flat angles C4'-P-C4' energy: -133.602 flat angles P-C4'-P energy: -87.953 tors. eta vs tors. theta energy: -165.777 Dist. restrs. and SS energy: 9.744 (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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1937.720126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.720126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.776503 (E_RNA) where: Base-Base interactions energy: -1382.167 where: short stacking energy: -564.086 Base-Backbone interact. energy: -2.519 local terms energy: -562.090508 where: bonds (distance) C4'-P energy: -110.388 bonds (distance) P-C4' energy: -95.811 flat angles C4'-P-C4' energy: -116.560 flat angles P-C4'-P energy: -82.690 tors. eta vs tors. theta energy: -156.642 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1851.669715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.669715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.835467 (E_RNA) where: Base-Base interactions energy: -1330.384 where: short stacking energy: -545.345 Base-Backbone interact. energy: 1.704 local terms energy: -541.155699 where: bonds (distance) C4'-P energy: -111.355 bonds (distance) P-C4' energy: -111.113 flat angles C4'-P-C4' energy: -114.649 flat angles P-C4'-P energy: -74.032 tors. eta vs tors. theta energy: -130.006 Dist. restrs. and SS energy: 18.166 (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: 45 Temperature: 1.100000 Total energy: -1785.060500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.060500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.764975 (E_RNA) where: Base-Base interactions energy: -1259.149 where: short stacking energy: -546.336 Base-Backbone interact. energy: -1.556 local terms energy: -532.060503 where: bonds (distance) C4'-P energy: -96.843 bonds (distance) P-C4' energy: -90.592 flat angles C4'-P-C4' energy: -123.249 flat angles P-C4'-P energy: -74.063 tors. eta vs tors. theta energy: -147.314 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1674.150238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.150238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.788725 (E_RNA) where: Base-Base interactions energy: -1203.020 where: short stacking energy: -515.407 Base-Backbone interact. energy: 4.437 local terms energy: -490.205572 where: bonds (distance) C4'-P energy: -83.622 bonds (distance) P-C4' energy: -100.049 flat angles C4'-P-C4' energy: -114.688 flat angles P-C4'-P energy: -70.029 tors. eta vs tors. theta energy: -121.818 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1665.979432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.979432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.533223 (E_RNA) where: Base-Base interactions energy: -1203.730 where: short stacking energy: -501.863 Base-Backbone interact. energy: -1.641 local terms energy: -485.161470 where: bonds (distance) C4'-P energy: -97.161 bonds (distance) P-C4' energy: -110.964 flat angles C4'-P-C4' energy: -87.553 flat angles P-C4'-P energy: -68.201 tors. eta vs tors. theta energy: -121.282 Dist. restrs. and SS energy: 24.554 (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: 45 Temperature: 1.250000 Total energy: -1543.243880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.243880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.295045 (E_RNA) where: Base-Base interactions energy: -1087.135 where: short stacking energy: -447.762 Base-Backbone interact. energy: 2.726 local terms energy: -478.885906 where: bonds (distance) C4'-P energy: -97.977 bonds (distance) P-C4' energy: -80.961 flat angles C4'-P-C4' energy: -113.460 flat angles P-C4'-P energy: -71.512 tors. eta vs tors. theta energy: -114.976 Dist. restrs. and SS energy: 20.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1410.063685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.063685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.694466 (E_RNA) where: Base-Base interactions energy: -1018.386 where: short stacking energy: -416.977 Base-Backbone interact. energy: -2.505 local terms energy: -403.803314 where: bonds (distance) C4'-P energy: -78.105 bonds (distance) P-C4' energy: -96.731 flat angles C4'-P-C4' energy: -94.366 flat angles P-C4'-P energy: -53.370 tors. eta vs tors. theta energy: -81.231 Dist. restrs. and SS energy: 14.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1388.173066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.173066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.744449 (E_RNA) where: Base-Base interactions energy: -990.961 where: short stacking energy: -415.555 Base-Backbone interact. energy: -3.411 local terms energy: -421.371952 where: bonds (distance) C4'-P energy: -105.607 bonds (distance) P-C4' energy: -96.062 flat angles C4'-P-C4' energy: -89.975 flat angles P-C4'-P energy: -56.052 tors. eta vs tors. theta energy: -73.676 Dist. restrs. and SS energy: 27.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2086.277763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.277763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.373441 (E_RNA) where: Base-Base interactions energy: -1462.668 where: short stacking energy: -634.375 Base-Backbone interact. energy: -2.733 local terms energy: -627.972436 where: bonds (distance) C4'-P energy: -113.951 bonds (distance) P-C4' energy: -123.248 flat angles C4'-P-C4' energy: -128.266 flat angles P-C4'-P energy: -91.624 tors. eta vs tors. theta energy: -170.883 Dist. restrs. and SS energy: 7.096 (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: 46 Temperature: 0.950000 Total energy: -2036.806121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.806121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.749959 (E_RNA) where: Base-Base interactions energy: -1448.820 where: short stacking energy: -621.087 Base-Backbone interact. energy: -1.381 local terms energy: -602.548272 where: bonds (distance) C4'-P energy: -111.792 bonds (distance) P-C4' energy: -104.638 flat angles C4'-P-C4' energy: -127.216 flat angles P-C4'-P energy: -86.306 tors. eta vs tors. theta energy: -172.596 Dist. restrs. and SS energy: 15.944 (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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1938.389226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.389226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.219535 (E_RNA) where: Base-Base interactions energy: -1373.519 where: short stacking energy: -570.391 Base-Backbone interact. energy: -1.032 local terms energy: -572.668264 where: bonds (distance) C4'-P energy: -105.770 bonds (distance) P-C4' energy: -106.377 flat angles C4'-P-C4' energy: -115.955 flat angles P-C4'-P energy: -90.392 tors. eta vs tors. theta energy: -154.174 Dist. restrs. and SS energy: 8.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1854.270220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.270220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.928204 (E_RNA) where: Base-Base interactions energy: -1364.914 where: short stacking energy: -569.475 Base-Backbone interact. energy: -3.654 local terms energy: -504.360711 where: bonds (distance) C4'-P energy: -86.552 bonds (distance) P-C4' energy: -87.872 flat angles C4'-P-C4' energy: -123.671 flat angles P-C4'-P energy: -65.057 tors. eta vs tors. theta energy: -141.209 Dist. restrs. and SS energy: 18.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1797.040252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.040252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.903189 (E_RNA) where: Base-Base interactions energy: -1277.155 where: short stacking energy: -525.505 Base-Backbone interact. energy: -1.545 local terms energy: -528.203099 where: bonds (distance) C4'-P energy: -107.620 bonds (distance) P-C4' energy: -107.423 flat angles C4'-P-C4' energy: -105.703 flat angles P-C4'-P energy: -73.972 tors. eta vs tors. theta energy: -133.485 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1651.504103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.504103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.059367 (E_RNA) where: Base-Base interactions energy: -1195.326 where: short stacking energy: -506.983 Base-Backbone interact. energy: 0.435 local terms energy: -464.169135 where: bonds (distance) C4'-P energy: -93.912 bonds (distance) P-C4' energy: -92.939 flat angles C4'-P-C4' energy: -105.100 flat angles P-C4'-P energy: -61.837 tors. eta vs tors. theta energy: -110.381 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1649.258103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.258103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.456551 (E_RNA) where: Base-Base interactions energy: -1201.170 where: short stacking energy: -491.207 Base-Backbone interact. energy: -0.677 local terms energy: -468.609770 where: bonds (distance) C4'-P energy: -89.985 bonds (distance) P-C4' energy: -97.968 flat angles C4'-P-C4' energy: -112.290 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -126.551 Dist. restrs. and SS energy: 21.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1552.697747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.697747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.549921 (E_RNA) where: Base-Base interactions energy: -1102.009 where: short stacking energy: -449.187 Base-Backbone interact. energy: 2.978 local terms energy: -470.518436 where: bonds (distance) C4'-P energy: -89.044 bonds (distance) P-C4' energy: -102.374 flat angles C4'-P-C4' energy: -111.175 flat angles P-C4'-P energy: -62.860 tors. eta vs tors. theta energy: -105.065 Dist. restrs. and SS energy: 16.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1440.204240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.204240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.311873 (E_RNA) where: Base-Base interactions energy: -1011.171 where: short stacking energy: -436.666 Base-Backbone interact. energy: -0.588 local terms energy: -448.552308 where: bonds (distance) C4'-P energy: -102.902 bonds (distance) P-C4' energy: -96.079 flat angles C4'-P-C4' energy: -86.779 flat angles P-C4'-P energy: -55.978 tors. eta vs tors. theta energy: -106.814 Dist. restrs. and SS energy: 20.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1375.060084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.060084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.869450 (E_RNA) where: Base-Base interactions energy: -1003.819 where: short stacking energy: -411.083 Base-Backbone interact. energy: -1.253 local terms energy: -394.797306 where: bonds (distance) C4'-P energy: -66.646 bonds (distance) P-C4' energy: -76.379 flat angles C4'-P-C4' energy: -97.903 flat angles P-C4'-P energy: -69.301 tors. eta vs tors. theta energy: -84.569 Dist. restrs. and SS energy: 24.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2073.806829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.806829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.293813 (E_RNA) where: Base-Base interactions energy: -1466.758 where: short stacking energy: -635.855 Base-Backbone interact. energy: 4.057 local terms energy: -615.592797 where: bonds (distance) C4'-P energy: -106.159 bonds (distance) P-C4' energy: -113.409 flat angles C4'-P-C4' energy: -131.926 flat angles P-C4'-P energy: -92.339 tors. eta vs tors. theta energy: -171.759 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: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2009.129450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.129450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.445423 (E_RNA) where: Base-Base interactions energy: -1419.232 where: short stacking energy: -599.632 Base-Backbone interact. energy: -1.834 local terms energy: -600.379759 where: bonds (distance) C4'-P energy: -121.185 bonds (distance) P-C4' energy: -117.994 flat angles C4'-P-C4' energy: -125.053 flat angles P-C4'-P energy: -83.469 tors. eta vs tors. theta energy: -152.678 Dist. restrs. and SS energy: 12.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1979.391001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.391001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.433644 (E_RNA) where: Base-Base interactions energy: -1407.809 where: short stacking energy: -611.356 Base-Backbone interact. energy: -2.706 local terms energy: -573.918966 where: bonds (distance) C4'-P energy: -100.486 bonds (distance) P-C4' energy: -112.162 flat angles C4'-P-C4' energy: -124.801 flat angles P-C4'-P energy: -73.274 tors. eta vs tors. theta energy: -163.196 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: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1844.473763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.473763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.823588 (E_RNA) where: Base-Base interactions energy: -1320.562 where: short stacking energy: -565.772 Base-Backbone interact. energy: 2.926 local terms energy: -541.187969 where: bonds (distance) C4'-P energy: -97.680 bonds (distance) P-C4' energy: -113.935 flat angles C4'-P-C4' energy: -118.663 flat angles P-C4'-P energy: -72.133 tors. eta vs tors. theta energy: -138.778 Dist. restrs. and SS energy: 14.350 (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: 47 Temperature: 1.100000 Total energy: -1831.629062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.629062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.635176 (E_RNA) where: Base-Base interactions energy: -1298.839 where: short stacking energy: -553.603 Base-Backbone interact. energy: -2.256 local terms energy: -536.539750 where: bonds (distance) C4'-P energy: -97.500 bonds (distance) P-C4' energy: -90.604 flat angles C4'-P-C4' energy: -115.971 flat angles P-C4'-P energy: -90.842 tors. eta vs tors. theta energy: -141.623 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: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1699.585714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.585714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.381303 (E_RNA) where: Base-Base interactions energy: -1222.613 where: short stacking energy: -488.214 Base-Backbone interact. energy: -1.615 local terms energy: -505.153167 where: bonds (distance) C4'-P energy: -101.325 bonds (distance) P-C4' energy: -94.575 flat angles C4'-P-C4' energy: -107.937 flat angles P-C4'-P energy: -70.272 tors. eta vs tors. theta energy: -131.043 Dist. restrs. and SS energy: 29.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1598.524296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.524296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.197961 (E_RNA) where: Base-Base interactions energy: -1144.899 where: short stacking energy: -482.951 Base-Backbone interact. energy: -0.507 local terms energy: -469.791253 where: bonds (distance) C4'-P energy: -95.004 bonds (distance) P-C4' energy: -93.767 flat angles C4'-P-C4' energy: -105.549 flat angles P-C4'-P energy: -62.120 tors. eta vs tors. theta energy: -113.353 Dist. restrs. and SS energy: 16.674 (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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1642.342020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.342020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.198489 (E_RNA) where: Base-Base interactions energy: -1197.918 where: short stacking energy: -502.268 Base-Backbone interact. energy: -0.672 local terms energy: -453.608256 where: bonds (distance) C4'-P energy: -77.512 bonds (distance) P-C4' energy: -83.158 flat angles C4'-P-C4' energy: -101.749 flat angles P-C4'-P energy: -66.172 tors. eta vs tors. theta energy: -125.017 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1430.976762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.976762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.606033 (E_RNA) where: Base-Base interactions energy: -1016.252 where: short stacking energy: -444.323 Base-Backbone interact. energy: -1.738 local terms energy: -429.615361 where: bonds (distance) C4'-P energy: -91.112 bonds (distance) P-C4' energy: -84.600 flat angles C4'-P-C4' energy: -95.415 flat angles P-C4'-P energy: -65.695 tors. eta vs tors. theta energy: -92.793 Dist. restrs. and SS energy: 16.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1378.137493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.137493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.462584 (E_RNA) where: Base-Base interactions energy: -993.829 where: short stacking energy: -409.093 Base-Backbone interact. energy: 0.444 local terms energy: -408.077880 where: bonds (distance) C4'-P energy: -77.924 bonds (distance) P-C4' energy: -94.662 flat angles C4'-P-C4' energy: -83.171 flat angles P-C4'-P energy: -54.554 tors. eta vs tors. theta energy: -97.766 Dist. restrs. and SS energy: 23.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2063.190249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.190249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.193402 (E_RNA) where: Base-Base interactions energy: -1449.256 where: short stacking energy: -633.415 Base-Backbone interact. energy: -0.196 local terms energy: -619.741616 where: bonds (distance) C4'-P energy: -114.394 bonds (distance) P-C4' energy: -126.323 flat angles C4'-P-C4' energy: -126.769 flat angles P-C4'-P energy: -90.529 tors. eta vs tors. theta energy: -161.726 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2013.719250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.719250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.360950 (E_RNA) where: Base-Base interactions energy: -1420.413 where: short stacking energy: -615.933 Base-Backbone interact. energy: -0.149 local terms energy: -603.798673 where: bonds (distance) C4'-P energy: -112.964 bonds (distance) P-C4' energy: -107.284 flat angles C4'-P-C4' energy: -130.855 flat angles P-C4'-P energy: -93.918 tors. eta vs tors. theta energy: -158.777 Dist. restrs. and SS energy: 10.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1968.960808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.960808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.635771 (E_RNA) where: Base-Base interactions energy: -1399.868 where: short stacking energy: -573.998 Base-Backbone interact. energy: -3.749 local terms energy: -571.018807 where: bonds (distance) C4'-P energy: -99.698 bonds (distance) P-C4' energy: -99.818 flat angles C4'-P-C4' energy: -127.705 flat angles P-C4'-P energy: -90.069 tors. eta vs tors. theta energy: -153.729 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1827.048677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.048677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.415717 (E_RNA) where: Base-Base interactions energy: -1320.313 where: short stacking energy: -563.491 Base-Backbone interact. energy: -2.455 local terms energy: -517.647417 where: bonds (distance) C4'-P energy: -87.995 bonds (distance) P-C4' energy: -111.005 flat angles C4'-P-C4' energy: -118.494 flat angles P-C4'-P energy: -58.788 tors. eta vs tors. theta energy: -141.365 Dist. restrs. and SS energy: 13.367 (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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1798.226528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.226528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.371523 (E_RNA) where: Base-Base interactions energy: -1283.261 where: short stacking energy: -544.298 Base-Backbone interact. energy: -1.917 local terms energy: -519.193173 where: bonds (distance) C4'-P energy: -107.744 bonds (distance) P-C4' energy: -86.283 flat angles C4'-P-C4' energy: -106.371 flat angles P-C4'-P energy: -75.429 tors. eta vs tors. theta energy: -143.366 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1707.446811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.446811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.875644 (E_RNA) where: Base-Base interactions energy: -1229.858 where: short stacking energy: -506.162 Base-Backbone interact. energy: 0.432 local terms energy: -502.449826 where: bonds (distance) C4'-P energy: -110.991 bonds (distance) P-C4' energy: -101.725 flat angles C4'-P-C4' energy: -97.551 flat angles P-C4'-P energy: -57.109 tors. eta vs tors. theta energy: -135.075 Dist. restrs. and SS energy: 24.429 (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: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1694.151043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.151043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.760172 (E_RNA) where: Base-Base interactions energy: -1222.443 where: short stacking energy: -495.816 Base-Backbone interact. energy: -0.747 local terms energy: -479.570343 where: bonds (distance) C4'-P energy: -93.581 bonds (distance) P-C4' energy: -97.444 flat angles C4'-P-C4' energy: -109.873 flat angles P-C4'-P energy: -64.811 tors. eta vs tors. theta energy: -113.862 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1588.968854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.968854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.745166 (E_RNA) where: Base-Base interactions energy: -1124.403 where: short stacking energy: -466.286 Base-Backbone interact. energy: -5.104 local terms energy: -470.238318 where: bonds (distance) C4'-P energy: -97.770 bonds (distance) P-C4' energy: -111.649 flat angles C4'-P-C4' energy: -81.979 flat angles P-C4'-P energy: -66.832 tors. eta vs tors. theta energy: -112.009 Dist. restrs. and SS energy: 10.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1446.309658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.309658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.831794 (E_RNA) where: Base-Base interactions energy: -1022.606 where: short stacking energy: -453.459 Base-Backbone interact. energy: -0.279 local terms energy: -449.947442 where: bonds (distance) C4'-P energy: -91.358 bonds (distance) P-C4' energy: -106.304 flat angles C4'-P-C4' energy: -94.656 flat angles P-C4'-P energy: -51.106 tors. eta vs tors. theta energy: -106.523 Dist. restrs. and SS energy: 26.522 (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: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1390.949616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.949616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.131425 (E_RNA) where: Base-Base interactions energy: -1004.085 where: short stacking energy: -401.844 Base-Backbone interact. energy: -1.848 local terms energy: -407.197507 where: bonds (distance) C4'-P energy: -75.979 bonds (distance) P-C4' energy: -95.198 flat angles C4'-P-C4' energy: -94.315 flat angles P-C4'-P energy: -61.520 tors. eta vs tors. theta energy: -80.186 Dist. restrs. and SS energy: 22.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2095.759075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.759075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.128261 (E_RNA) where: Base-Base interactions energy: -1487.792 where: short stacking energy: -652.298 Base-Backbone interact. energy: -2.731 local terms energy: -609.605263 where: bonds (distance) C4'-P energy: -121.986 bonds (distance) P-C4' energy: -109.916 flat angles C4'-P-C4' energy: -128.272 flat angles P-C4'-P energy: -77.147 tors. eta vs tors. theta energy: -172.286 Dist. restrs. and SS energy: 4.369 (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: 49 Temperature: 0.950000 Total energy: -2008.143357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.143357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.752775 (E_RNA) where: Base-Base interactions energy: -1453.389 where: short stacking energy: -587.455 Base-Backbone interact. energy: -3.160 local terms energy: -562.204556 where: bonds (distance) C4'-P energy: -101.660 bonds (distance) P-C4' energy: -102.798 flat angles C4'-P-C4' energy: -123.057 flat angles P-C4'-P energy: -78.667 tors. eta vs tors. theta energy: -156.022 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1932.085083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.085083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.987089 (E_RNA) where: Base-Base interactions energy: -1364.060 where: short stacking energy: -575.558 Base-Backbone interact. energy: -1.268 local terms energy: -574.658997 where: bonds (distance) C4'-P energy: -107.110 bonds (distance) P-C4' energy: -109.193 flat angles C4'-P-C4' energy: -128.331 flat angles P-C4'-P energy: -71.662 tors. eta vs tors. theta energy: -158.363 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: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1848.086730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.086730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.055361 (E_RNA) where: Base-Base interactions energy: -1310.580 where: short stacking energy: -536.698 Base-Backbone interact. energy: -1.144 local terms energy: -545.331625 where: bonds (distance) C4'-P energy: -97.705 bonds (distance) P-C4' energy: -115.159 flat angles C4'-P-C4' energy: -110.903 flat angles P-C4'-P energy: -78.321 tors. eta vs tors. theta energy: -143.245 Dist. restrs. and SS energy: 8.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1785.790085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.790085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.102403 (E_RNA) where: Base-Base interactions energy: -1267.126 where: short stacking energy: -530.797 Base-Backbone interact. energy: -0.181 local terms energy: -524.794920 where: bonds (distance) C4'-P energy: -104.695 bonds (distance) P-C4' energy: -103.412 flat angles C4'-P-C4' energy: -115.300 flat angles P-C4'-P energy: -68.294 tors. eta vs tors. theta energy: -133.094 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1715.257376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.257376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.075987 (E_RNA) where: Base-Base interactions energy: -1224.714 where: short stacking energy: -534.124 Base-Backbone interact. energy: -2.918 local terms energy: -509.443487 where: bonds (distance) C4'-P energy: -98.839 bonds (distance) P-C4' energy: -94.528 flat angles C4'-P-C4' energy: -111.572 flat angles P-C4'-P energy: -58.672 tors. eta vs tors. theta energy: -145.833 Dist. restrs. and SS energy: 21.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1672.686044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.686044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.171285 (E_RNA) where: Base-Base interactions energy: -1201.867 where: short stacking energy: -493.621 Base-Backbone interact. energy: -1.590 local terms energy: -479.714873 where: bonds (distance) C4'-P energy: -87.681 bonds (distance) P-C4' energy: -90.723 flat angles C4'-P-C4' energy: -111.253 flat angles P-C4'-P energy: -70.005 tors. eta vs tors. theta energy: -120.052 Dist. restrs. and SS energy: 10.485 (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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1559.438122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.438122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.717290 (E_RNA) where: Base-Base interactions energy: -1113.989 where: short stacking energy: -446.978 Base-Backbone interact. energy: -1.858 local terms energy: -454.870936 where: bonds (distance) C4'-P energy: -70.121 bonds (distance) P-C4' energy: -100.967 flat angles C4'-P-C4' energy: -108.084 flat angles P-C4'-P energy: -70.378 tors. eta vs tors. theta energy: -105.321 Dist. restrs. and SS energy: 11.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1424.170748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.170748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.220398 (E_RNA) where: Base-Base interactions energy: -996.215 where: short stacking energy: -395.589 Base-Backbone interact. energy: -2.214 local terms energy: -441.791541 where: bonds (distance) C4'-P energy: -91.079 bonds (distance) P-C4' energy: -93.227 flat angles C4'-P-C4' energy: -97.883 flat angles P-C4'-P energy: -65.948 tors. eta vs tors. theta energy: -93.655 Dist. restrs. and SS energy: 16.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1372.253418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.253418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.755068 (E_RNA) where: Base-Base interactions energy: -961.429 where: short stacking energy: -421.558 Base-Backbone interact. energy: -0.614 local terms energy: -433.711309 where: bonds (distance) C4'-P energy: -92.799 bonds (distance) P-C4' energy: -91.382 flat angles C4'-P-C4' energy: -95.802 flat angles P-C4'-P energy: -61.438 tors. eta vs tors. theta energy: -92.290 Dist. restrs. and SS energy: 23.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2079.403601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.403601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.674999 (E_RNA) where: Base-Base interactions energy: -1500.219 where: short stacking energy: -607.853 Base-Backbone interact. energy: -0.065 local terms energy: -585.390791 where: bonds (distance) C4'-P energy: -114.061 bonds (distance) P-C4' energy: -104.441 flat angles C4'-P-C4' energy: -117.605 flat angles P-C4'-P energy: -88.991 tors. eta vs tors. theta energy: -160.293 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: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2013.616443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.616443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.522772 (E_RNA) where: Base-Base interactions energy: -1412.556 where: short stacking energy: -554.374 Base-Backbone interact. energy: -4.036 local terms energy: -606.931046 where: bonds (distance) C4'-P energy: -122.468 bonds (distance) P-C4' energy: -112.941 flat angles C4'-P-C4' energy: -126.226 flat angles P-C4'-P energy: -91.311 tors. eta vs tors. theta energy: -153.985 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1911.881357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.881357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.167031 (E_RNA) where: Base-Base interactions energy: -1386.377 where: short stacking energy: -545.458 Base-Backbone interact. energy: 2.940 local terms energy: -539.730060 where: bonds (distance) C4'-P energy: -109.143 bonds (distance) P-C4' energy: -107.397 flat angles C4'-P-C4' energy: -111.869 flat angles P-C4'-P energy: -72.457 tors. eta vs tors. theta energy: -138.865 Dist. restrs. and SS energy: 11.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1890.515467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.515467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.742713 (E_RNA) where: Base-Base interactions energy: -1353.896 where: short stacking energy: -574.868 Base-Backbone interact. energy: -2.029 local terms energy: -540.817582 where: bonds (distance) C4'-P energy: -88.735 bonds (distance) P-C4' energy: -107.002 flat angles C4'-P-C4' energy: -110.801 flat angles P-C4'-P energy: -88.061 tors. eta vs tors. theta energy: -146.220 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: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1784.736726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.736726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.817491 (E_RNA) where: Base-Base interactions energy: -1247.797 where: short stacking energy: -534.172 Base-Backbone interact. energy: -2.190 local terms energy: -542.829600 where: bonds (distance) C4'-P energy: -96.301 bonds (distance) P-C4' energy: -111.522 flat angles C4'-P-C4' energy: -112.364 flat angles P-C4'-P energy: -84.045 tors. eta vs tors. theta energy: -138.597 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1731.079855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.079855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.402719 (E_RNA) where: Base-Base interactions energy: -1252.442 where: short stacking energy: -520.783 Base-Backbone interact. energy: -1.707 local terms energy: -493.253928 where: bonds (distance) C4'-P energy: -90.811 bonds (distance) P-C4' energy: -97.386 flat angles C4'-P-C4' energy: -107.473 flat angles P-C4'-P energy: -67.474 tors. eta vs tors. theta energy: -130.110 Dist. restrs. and SS energy: 16.323 (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: 50 Temperature: 1.200000 Total energy: -1677.845619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.845619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.762194 (E_RNA) where: Base-Base interactions energy: -1189.971 where: short stacking energy: -489.878 Base-Backbone interact. energy: 0.168 local terms energy: -506.959355 where: bonds (distance) C4'-P energy: -77.015 bonds (distance) P-C4' energy: -102.296 flat angles C4'-P-C4' energy: -101.597 flat angles P-C4'-P energy: -98.961 tors. eta vs tors. theta energy: -127.091 Dist. restrs. and SS energy: 18.917 (S_DIST_RNA) chem. 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: -1589.886343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.886343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.807648 (E_RNA) where: Base-Base interactions energy: -1145.201 where: short stacking energy: -470.413 Base-Backbone interact. energy: -0.356 local terms energy: -449.250628 where: bonds (distance) C4'-P energy: -91.075 bonds (distance) P-C4' energy: -99.700 flat angles C4'-P-C4' energy: -99.535 flat angles P-C4'-P energy: -58.953 tors. eta vs tors. theta energy: -99.988 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1419.385895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.385895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.839434 (E_RNA) where: Base-Base interactions energy: -1031.732 where: short stacking energy: -413.802 Base-Backbone interact. energy: -0.771 local terms energy: -400.336816 where: bonds (distance) C4'-P energy: -84.058 bonds (distance) P-C4' energy: -87.730 flat angles C4'-P-C4' energy: -83.637 flat angles P-C4'-P energy: -53.098 tors. eta vs tors. theta energy: -91.814 Dist. restrs. and SS energy: 13.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1359.810351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.810351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.860504 (E_RNA) where: Base-Base interactions energy: -984.024 where: short stacking energy: -424.090 Base-Backbone interact. energy: -1.772 local terms energy: -393.064124 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -73.762 flat angles C4'-P-C4' energy: -110.568 flat angles P-C4'-P energy: -63.077 tors. eta vs tors. theta energy: -87.629 Dist. restrs. and SS energy: 19.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2057.424006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.424006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.723625 (E_RNA) where: Base-Base interactions energy: -1469.321 where: short stacking energy: -632.685 Base-Backbone interact. energy: -3.698 local terms energy: -589.704776 where: bonds (distance) C4'-P energy: -124.778 bonds (distance) P-C4' energy: -95.827 flat angles C4'-P-C4' energy: -126.213 flat angles P-C4'-P energy: -84.594 tors. eta vs tors. theta energy: -158.293 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1987.683288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.683288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.605340 (E_RNA) where: Base-Base interactions energy: -1415.553 where: short stacking energy: -575.071 Base-Backbone interact. energy: -1.461 local terms energy: -580.590882 where: bonds (distance) C4'-P energy: -100.151 bonds (distance) P-C4' energy: -108.037 flat angles C4'-P-C4' energy: -120.697 flat angles P-C4'-P energy: -91.081 tors. eta vs tors. theta energy: -160.625 Dist. restrs. and SS energy: 9.922 (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: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1944.115099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.115099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.361634 (E_RNA) where: Base-Base interactions energy: -1424.236 where: short stacking energy: -571.905 Base-Backbone interact. energy: 2.922 local terms energy: -539.046979 where: bonds (distance) C4'-P energy: -88.970 bonds (distance) P-C4' energy: -112.774 flat angles C4'-P-C4' energy: -116.299 flat angles P-C4'-P energy: -77.251 tors. eta vs tors. theta energy: -143.754 Dist. restrs. and SS energy: 16.247 (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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1930.665210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.665210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.286233 (E_RNA) where: Base-Base interactions energy: -1380.001 where: short stacking energy: -579.393 Base-Backbone interact. energy: -1.431 local terms energy: -554.854117 where: bonds (distance) C4'-P energy: -105.667 bonds (distance) P-C4' energy: -102.779 flat angles C4'-P-C4' energy: -118.444 flat angles P-C4'-P energy: -70.822 tors. eta vs tors. theta energy: -157.142 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: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1844.726962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.726962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.840846 (E_RNA) where: Base-Base interactions energy: -1288.254 where: short stacking energy: -562.305 Base-Backbone interact. energy: 1.129 local terms energy: -562.716585 where: bonds (distance) C4'-P energy: -101.241 bonds (distance) P-C4' energy: -105.020 flat angles C4'-P-C4' energy: -118.757 flat angles P-C4'-P energy: -86.077 tors. eta vs tors. theta energy: -151.621 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1693.146437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.146437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.796795 (E_RNA) where: Base-Base interactions energy: -1209.078 where: short stacking energy: -514.717 Base-Backbone interact. energy: -0.078 local terms energy: -498.640815 where: bonds (distance) C4'-P energy: -97.085 bonds (distance) P-C4' energy: -92.669 flat angles C4'-P-C4' energy: -103.163 flat angles P-C4'-P energy: -78.795 tors. eta vs tors. theta energy: -126.929 Dist. restrs. and SS energy: 14.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1656.358134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.358134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.192966 (E_RNA) where: Base-Base interactions energy: -1182.891 where: short stacking energy: -479.221 Base-Backbone interact. energy: -1.757 local terms energy: -489.545396 where: bonds (distance) C4'-P energy: -97.506 bonds (distance) P-C4' energy: -106.633 flat angles C4'-P-C4' energy: -91.078 flat angles P-C4'-P energy: -60.954 tors. eta vs tors. theta energy: -133.374 Dist. restrs. and SS energy: 17.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1545.448707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.448707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.825020 (E_RNA) where: Base-Base interactions energy: -1122.670 where: short stacking energy: -435.629 Base-Backbone interact. energy: 3.592 local terms energy: -432.747864 where: bonds (distance) C4'-P energy: -91.265 bonds (distance) P-C4' energy: -78.945 flat angles C4'-P-C4' energy: -103.088 flat angles P-C4'-P energy: -59.538 tors. eta vs tors. theta energy: -99.912 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: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1451.091133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.091133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.607734 (E_RNA) where: Base-Base interactions energy: -1034.830 where: short stacking energy: -406.997 Base-Backbone interact. energy: -2.250 local terms energy: -430.528195 where: bonds (distance) C4'-P energy: -92.733 bonds (distance) P-C4' energy: -94.580 flat angles C4'-P-C4' energy: -93.788 flat angles P-C4'-P energy: -50.558 tors. eta vs tors. theta energy: -98.869 Dist. restrs. and SS energy: 16.517 (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: 51 Temperature: 1.350000 Total energy: -1367.257618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.257618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.076674 (E_RNA) where: Base-Base interactions energy: -992.332 where: short stacking energy: -404.504 Base-Backbone interact. energy: -1.698 local terms energy: -398.047272 where: bonds (distance) C4'-P energy: -91.345 bonds (distance) P-C4' energy: -106.552 flat angles C4'-P-C4' energy: -76.924 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -88.675 Dist. restrs. and SS energy: 24.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2083.348462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.348462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.070207 (E_RNA) where: Base-Base interactions energy: -1484.351 where: short stacking energy: -646.569 Base-Backbone interact. energy: -0.457 local terms energy: -603.261829 where: bonds (distance) C4'-P energy: -112.804 bonds (distance) P-C4' energy: -108.819 flat angles C4'-P-C4' energy: -129.135 flat angles P-C4'-P energy: -81.602 tors. eta vs tors. theta energy: -170.902 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1997.671785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.671785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.974879 (E_RNA) where: Base-Base interactions energy: -1424.955 where: short stacking energy: -595.051 Base-Backbone interact. energy: -4.330 local terms energy: -575.689835 where: bonds (distance) C4'-P energy: -100.446 bonds (distance) P-C4' energy: -111.650 flat angles C4'-P-C4' energy: -130.477 flat angles P-C4'-P energy: -73.884 tors. eta vs tors. theta energy: -159.234 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1940.477496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.477496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.433040 (E_RNA) where: Base-Base interactions energy: -1392.003 where: short stacking energy: -569.035 Base-Backbone interact. energy: -3.572 local terms energy: -558.857333 where: bonds (distance) C4'-P energy: -104.920 bonds (distance) P-C4' energy: -121.548 flat angles C4'-P-C4' energy: -117.644 flat angles P-C4'-P energy: -80.597 tors. eta vs tors. theta energy: -134.147 Dist. restrs. and SS energy: 13.956 (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: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1931.163734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.163734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.308046 (E_RNA) where: Base-Base interactions energy: -1381.834 where: short stacking energy: -591.368 Base-Backbone interact. energy: -0.292 local terms energy: -555.181862 where: bonds (distance) C4'-P energy: -89.224 bonds (distance) P-C4' energy: -100.535 flat angles C4'-P-C4' energy: -114.796 flat angles P-C4'-P energy: -92.793 tors. eta vs tors. theta energy: -157.834 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1812.435646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.435646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.759375 (E_RNA) where: Base-Base interactions energy: -1294.939 where: short stacking energy: -548.968 Base-Backbone interact. energy: -3.124 local terms energy: -520.696571 where: bonds (distance) C4'-P energy: -104.016 bonds (distance) P-C4' energy: -91.705 flat angles C4'-P-C4' energy: -108.252 flat angles P-C4'-P energy: -76.369 tors. eta vs tors. theta energy: -140.355 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1701.849402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.849402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.541530 (E_RNA) where: Base-Base interactions energy: -1188.188 where: short stacking energy: -506.246 Base-Backbone interact. energy: -0.140 local terms energy: -525.213529 where: bonds (distance) C4'-P energy: -119.839 bonds (distance) P-C4' energy: -93.988 flat angles C4'-P-C4' energy: -113.824 flat angles P-C4'-P energy: -65.846 tors. eta vs tors. theta energy: -131.717 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: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1694.145202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.145202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.684972 (E_RNA) where: Base-Base interactions energy: -1230.606 where: short stacking energy: -512.989 Base-Backbone interact. energy: 0.166 local terms energy: -485.244868 where: bonds (distance) C4'-P energy: -102.495 bonds (distance) P-C4' energy: -86.960 flat angles C4'-P-C4' energy: -107.560 flat angles P-C4'-P energy: -58.421 tors. eta vs tors. theta energy: -129.809 Dist. restrs. and SS energy: 21.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1531.334579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.334579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.710461 (E_RNA) where: Base-Base interactions energy: -1108.747 where: short stacking energy: -439.618 Base-Backbone interact. energy: -2.646 local terms energy: -436.317701 where: bonds (distance) C4'-P energy: -89.678 bonds (distance) P-C4' energy: -88.184 flat angles C4'-P-C4' energy: -100.762 flat angles P-C4'-P energy: -67.588 tors. eta vs tors. theta energy: -90.106 Dist. restrs. and SS energy: 16.376 (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: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1411.777551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.777551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.866974 (E_RNA) where: Base-Base interactions energy: -981.660 where: short stacking energy: -422.395 Base-Backbone interact. energy: -3.027 local terms energy: -452.180275 where: bonds (distance) C4'-P energy: -79.127 bonds (distance) P-C4' energy: -104.682 flat angles C4'-P-C4' energy: -102.725 flat angles P-C4'-P energy: -66.579 tors. eta vs tors. theta energy: -99.067 Dist. restrs. and SS energy: 25.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1349.669734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.669734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.009668 (E_RNA) where: Base-Base interactions energy: -965.866 where: short stacking energy: -385.316 Base-Backbone interact. energy: -0.644 local terms energy: -409.499804 where: bonds (distance) C4'-P energy: -88.510 bonds (distance) P-C4' energy: -83.861 flat angles C4'-P-C4' energy: -92.597 flat angles P-C4'-P energy: -67.585 tors. eta vs tors. theta energy: -76.947 Dist. restrs. and SS energy: 26.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2077.283051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.283051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.076573 (E_RNA) where: Base-Base interactions energy: -1486.429 where: short stacking energy: -624.690 Base-Backbone interact. energy: 0.466 local terms energy: -596.114066 where: bonds (distance) C4'-P energy: -109.717 bonds (distance) P-C4' energy: -119.345 flat angles C4'-P-C4' energy: -122.730 flat angles P-C4'-P energy: -84.608 tors. eta vs tors. theta energy: -159.714 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: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1982.504523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.504523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.103562 (E_RNA) where: Base-Base interactions energy: -1413.267 where: short stacking energy: -597.821 Base-Backbone interact. energy: -0.972 local terms energy: -579.863790 where: bonds (distance) C4'-P energy: -110.269 bonds (distance) P-C4' energy: -105.655 flat angles C4'-P-C4' energy: -128.354 flat angles P-C4'-P energy: -72.205 tors. eta vs tors. theta energy: -163.380 Dist. restrs. and SS energy: 11.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1922.998326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.998326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.524592 (E_RNA) where: Base-Base interactions energy: -1389.433 where: short stacking energy: -560.980 Base-Backbone interact. energy: -2.084 local terms energy: -545.007911 where: bonds (distance) C4'-P energy: -113.907 bonds (distance) P-C4' energy: -94.944 flat angles C4'-P-C4' energy: -124.833 flat angles P-C4'-P energy: -65.304 tors. eta vs tors. theta energy: -146.020 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: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1945.698329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.698329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.798453 (E_RNA) where: Base-Base interactions energy: -1387.326 where: short stacking energy: -587.788 Base-Backbone interact. energy: -3.008 local terms energy: -567.465224 where: bonds (distance) C4'-P energy: -112.502 bonds (distance) P-C4' energy: -96.955 flat angles C4'-P-C4' energy: -122.635 flat angles P-C4'-P energy: -78.852 tors. eta vs tors. theta energy: -156.521 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1847.706196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.706196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.440117 (E_RNA) where: Base-Base interactions energy: -1329.104 where: short stacking energy: -543.988 Base-Backbone interact. energy: -0.548 local terms energy: -522.788272 where: bonds (distance) C4'-P energy: -100.230 bonds (distance) P-C4' energy: -95.702 flat angles C4'-P-C4' energy: -114.878 flat angles P-C4'-P energy: -74.551 tors. eta vs tors. theta energy: -137.427 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1769.741347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.741347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.112727 (E_RNA) where: Base-Base interactions energy: -1256.816 where: short stacking energy: -546.097 Base-Backbone interact. energy: -0.416 local terms energy: -524.880888 where: bonds (distance) C4'-P energy: -98.879 bonds (distance) P-C4' energy: -109.390 flat angles C4'-P-C4' energy: -108.829 flat angles P-C4'-P energy: -65.698 tors. eta vs tors. theta energy: -142.084 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: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1656.074789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.074789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.243059 (E_RNA) where: Base-Base interactions energy: -1192.334 where: short stacking energy: -501.489 Base-Backbone interact. energy: -0.060 local terms energy: -479.848497 where: bonds (distance) C4'-P energy: -93.075 bonds (distance) P-C4' energy: -93.804 flat angles C4'-P-C4' energy: -89.733 flat angles P-C4'-P energy: -74.080 tors. eta vs tors. theta energy: -129.157 Dist. restrs. and SS energy: 16.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1535.751283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.751283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.244238 (E_RNA) where: Base-Base interactions energy: -1116.086 where: short stacking energy: -453.283 Base-Backbone interact. energy: -0.868 local terms energy: -433.290518 where: bonds (distance) C4'-P energy: -79.789 bonds (distance) P-C4' energy: -91.488 flat angles C4'-P-C4' energy: -105.400 flat angles P-C4'-P energy: -58.742 tors. eta vs tors. theta energy: -97.872 Dist. restrs. and SS energy: 14.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1405.537923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.537923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.992156 (E_RNA) where: Base-Base interactions energy: -1016.534 where: short stacking energy: -425.721 Base-Backbone interact. energy: -2.945 local terms energy: -407.513824 where: bonds (distance) C4'-P energy: -85.511 bonds (distance) P-C4' energy: -85.660 flat angles C4'-P-C4' energy: -98.813 flat angles P-C4'-P energy: -53.819 tors. eta vs tors. theta energy: -83.711 Dist. restrs. and SS energy: 21.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1380.351318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.351318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.117421 (E_RNA) where: Base-Base interactions energy: -975.783 where: short stacking energy: -403.509 Base-Backbone interact. energy: -2.247 local terms energy: -430.087064 where: bonds (distance) C4'-P energy: -78.047 bonds (distance) P-C4' energy: -96.962 flat angles C4'-P-C4' energy: -99.789 flat angles P-C4'-P energy: -64.771 tors. eta vs tors. theta energy: -90.519 Dist. restrs. and SS energy: 27.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2074.611012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.611012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.959948 (E_RNA) where: Base-Base interactions energy: -1492.328 where: short stacking energy: -622.724 Base-Backbone interact. energy: -2.704 local terms energy: -583.927616 where: bonds (distance) C4'-P energy: -106.958 bonds (distance) P-C4' energy: -103.828 flat angles C4'-P-C4' energy: -131.139 flat angles P-C4'-P energy: -81.730 tors. eta vs tors. theta energy: -160.272 Dist. restrs. and SS energy: 4.349 (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: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1996.616564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.616564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.939606 (E_RNA) where: Base-Base interactions energy: -1438.257 where: short stacking energy: -588.864 Base-Backbone interact. energy: -0.211 local terms energy: -572.472237 where: bonds (distance) C4'-P energy: -113.656 bonds (distance) P-C4' energy: -100.677 flat angles C4'-P-C4' energy: -124.281 flat angles P-C4'-P energy: -80.633 tors. eta vs tors. theta energy: -153.226 Dist. restrs. and SS energy: 14.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1902.712467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.712467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.957482 (E_RNA) where: Base-Base interactions energy: -1364.184 where: short stacking energy: -554.377 Base-Backbone interact. energy: -2.824 local terms energy: -550.950084 where: bonds (distance) C4'-P energy: -98.304 bonds (distance) P-C4' energy: -108.478 flat angles C4'-P-C4' energy: -114.497 flat angles P-C4'-P energy: -72.491 tors. eta vs tors. theta energy: -157.180 Dist. restrs. and SS energy: 15.245 (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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1908.499037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.499037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.175415 (E_RNA) where: Base-Base interactions energy: -1380.584 where: short stacking energy: -565.029 Base-Backbone interact. energy: -0.492 local terms energy: -540.099256 where: bonds (distance) C4'-P energy: -98.509 bonds (distance) P-C4' energy: -107.623 flat angles C4'-P-C4' energy: -120.152 flat angles P-C4'-P energy: -67.775 tors. eta vs tors. theta energy: -146.040 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: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1846.999067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.999067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.875032 (E_RNA) where: Base-Base interactions energy: -1316.241 where: short stacking energy: -515.128 Base-Backbone interact. energy: -0.640 local terms energy: -538.993918 where: bonds (distance) C4'-P energy: -109.529 bonds (distance) P-C4' energy: -100.568 flat angles C4'-P-C4' energy: -110.787 flat angles P-C4'-P energy: -79.048 tors. eta vs tors. theta energy: -139.062 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: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1737.879012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.879012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.015393 (E_RNA) where: Base-Base interactions energy: -1235.994 where: short stacking energy: -523.963 Base-Backbone interact. energy: -1.611 local terms energy: -506.409585 where: bonds (distance) C4'-P energy: -91.568 bonds (distance) P-C4' energy: -102.586 flat angles C4'-P-C4' energy: -122.290 flat angles P-C4'-P energy: -54.900 tors. eta vs tors. theta energy: -135.065 Dist. restrs. and SS energy: 6.136 (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: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1686.060493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.060493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.302398 (E_RNA) where: Base-Base interactions energy: -1191.711 where: short stacking energy: -507.828 Base-Backbone interact. energy: 0.532 local terms energy: -513.123186 where: bonds (distance) C4'-P energy: -91.241 bonds (distance) P-C4' energy: -102.662 flat angles C4'-P-C4' energy: -112.905 flat angles P-C4'-P energy: -69.553 tors. eta vs tors. theta energy: -136.762 Dist. restrs. and SS energy: 18.242 (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: 54 Temperature: 1.250000 Total energy: -1553.199414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.199414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.734262 (E_RNA) where: Base-Base interactions energy: -1130.921 where: short stacking energy: -457.768 Base-Backbone interact. energy: -1.384 local terms energy: -424.429490 where: bonds (distance) C4'-P energy: -85.017 bonds (distance) P-C4' energy: -89.910 flat angles C4'-P-C4' energy: -93.597 flat angles P-C4'-P energy: -58.425 tors. eta vs tors. theta energy: -97.480 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: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1475.952182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.952182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.490017 (E_RNA) where: Base-Base interactions energy: -1036.443 where: short stacking energy: -432.361 Base-Backbone interact. energy: -1.481 local terms energy: -460.565767 where: bonds (distance) C4'-P energy: -88.431 bonds (distance) P-C4' energy: -108.968 flat angles C4'-P-C4' energy: -101.879 flat angles P-C4'-P energy: -71.372 tors. eta vs tors. theta energy: -89.915 Dist. restrs. and SS energy: 22.538 (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: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1373.621538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.621538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.335670 (E_RNA) where: Base-Base interactions energy: -965.185 where: short stacking energy: -414.543 Base-Backbone interact. energy: -1.075 local terms energy: -424.075165 where: bonds (distance) C4'-P energy: -94.350 bonds (distance) P-C4' energy: -94.764 flat angles C4'-P-C4' energy: -95.262 flat angles P-C4'-P energy: -54.372 tors. eta vs tors. theta energy: -85.326 Dist. restrs. and SS energy: 16.714 (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: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2094.129392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.129392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.517973 (E_RNA) where: Base-Base interactions energy: -1496.477 where: short stacking energy: -641.083 Base-Backbone interact. energy: -1.333 local terms energy: -602.707584 where: bonds (distance) C4'-P energy: -109.031 bonds (distance) P-C4' energy: -115.025 flat angles C4'-P-C4' energy: -133.916 flat angles P-C4'-P energy: -86.609 tors. eta vs tors. theta energy: -158.127 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2028.810761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.810761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.455656 (E_RNA) where: Base-Base interactions energy: -1474.976 where: short stacking energy: -619.646 Base-Backbone interact. energy: -2.085 local terms energy: -563.393832 where: bonds (distance) C4'-P energy: -103.189 bonds (distance) P-C4' energy: -109.436 flat angles C4'-P-C4' energy: -125.875 flat angles P-C4'-P energy: -56.186 tors. eta vs tors. theta energy: -168.707 Dist. restrs. and SS energy: 11.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1910.179926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.179926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.403680 (E_RNA) where: Base-Base interactions energy: -1372.831 where: short stacking energy: -582.897 Base-Backbone interact. energy: 0.772 local terms energy: -550.344372 where: bonds (distance) C4'-P energy: -96.235 bonds (distance) P-C4' energy: -111.193 flat angles C4'-P-C4' energy: -118.896 flat angles P-C4'-P energy: -78.759 tors. eta vs tors. theta energy: -145.262 Dist. restrs. and SS energy: 12.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1925.748483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.748483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.820099 (E_RNA) where: Base-Base interactions energy: -1370.656 where: short stacking energy: -580.639 Base-Backbone interact. energy: -0.568 local terms energy: -567.595448 where: bonds (distance) C4'-P energy: -93.922 bonds (distance) P-C4' energy: -110.725 flat angles C4'-P-C4' energy: -129.723 flat angles P-C4'-P energy: -88.181 tors. eta vs tors. theta energy: -145.044 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: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1876.447062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.447062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.334904 (E_RNA) where: Base-Base interactions energy: -1357.469 where: short stacking energy: -575.629 Base-Backbone interact. energy: 0.080 local terms energy: -524.946638 where: bonds (distance) C4'-P energy: -100.890 bonds (distance) P-C4' energy: -94.674 flat angles C4'-P-C4' energy: -113.509 flat angles P-C4'-P energy: -63.984 tors. eta vs tors. theta energy: -151.889 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1743.259715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.259715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.061069 (E_RNA) where: Base-Base interactions energy: -1253.180 where: short stacking energy: -512.090 Base-Backbone interact. energy: 3.458 local terms energy: -505.339402 where: bonds (distance) C4'-P energy: -92.312 bonds (distance) P-C4' energy: -92.931 flat angles C4'-P-C4' energy: -110.273 flat angles P-C4'-P energy: -78.267 tors. eta vs tors. theta energy: -131.557 Dist. restrs. and SS energy: 11.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1683.690273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.690273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.421215 (E_RNA) where: Base-Base interactions energy: -1200.529 where: short stacking energy: -480.787 Base-Backbone interact. energy: -3.650 local terms energy: -490.241352 where: bonds (distance) C4'-P energy: -90.872 bonds (distance) P-C4' energy: -100.061 flat angles C4'-P-C4' energy: -108.418 flat angles P-C4'-P energy: -77.121 tors. eta vs tors. theta energy: -113.770 Dist. restrs. and SS energy: 10.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1559.179876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.179876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.048729 (E_RNA) where: Base-Base interactions energy: -1083.685 where: short stacking energy: -438.182 Base-Backbone interact. energy: -2.145 local terms energy: -482.218943 where: bonds (distance) C4'-P energy: -97.218 bonds (distance) P-C4' energy: -102.200 flat angles C4'-P-C4' energy: -107.964 flat angles P-C4'-P energy: -73.922 tors. eta vs tors. theta energy: -100.915 Dist. restrs. and SS energy: 8.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1459.853029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.853029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.156266 (E_RNA) where: Base-Base interactions energy: -1056.137 where: short stacking energy: -436.413 Base-Backbone interact. energy: -3.106 local terms energy: -423.913163 where: bonds (distance) C4'-P energy: -88.964 bonds (distance) P-C4' energy: -87.171 flat angles C4'-P-C4' energy: -106.655 flat angles P-C4'-P energy: -56.477 tors. eta vs tors. theta energy: -84.646 Dist. restrs. and SS energy: 23.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1367.387769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.387769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.890526 (E_RNA) where: Base-Base interactions energy: -969.550 where: short stacking energy: -395.852 Base-Backbone interact. energy: 7.000 local terms energy: -423.341370 where: bonds (distance) C4'-P energy: -87.357 bonds (distance) P-C4' energy: -93.053 flat angles C4'-P-C4' energy: -95.505 flat angles P-C4'-P energy: -55.595 tors. eta vs tors. theta energy: -91.832 Dist. restrs. and SS energy: 18.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2081.995802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.995802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.814785 (E_RNA) where: Base-Base interactions energy: -1519.989 where: short stacking energy: -625.785 Base-Backbone interact. energy: -2.196 local terms energy: -568.629814 where: bonds (distance) C4'-P energy: -93.129 bonds (distance) P-C4' energy: -113.931 flat angles C4'-P-C4' energy: -118.297 flat angles P-C4'-P energy: -83.206 tors. eta vs tors. theta energy: -160.067 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2038.901405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.901405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.405033 (E_RNA) where: Base-Base interactions energy: -1473.878 where: short stacking energy: -610.389 Base-Backbone interact. energy: -3.926 local terms energy: -572.601403 where: bonds (distance) C4'-P energy: -102.126 bonds (distance) P-C4' energy: -99.167 flat angles C4'-P-C4' energy: -125.683 flat angles P-C4'-P energy: -82.521 tors. eta vs tors. theta energy: -163.104 Dist. restrs. and SS energy: 11.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1997.898148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.898148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.034736 (E_RNA) where: Base-Base interactions energy: -1445.866 where: short stacking energy: -591.803 Base-Backbone interact. energy: -5.026 local terms energy: -552.142952 where: bonds (distance) C4'-P energy: -92.750 bonds (distance) P-C4' energy: -97.224 flat angles C4'-P-C4' energy: -125.084 flat angles P-C4'-P energy: -88.338 tors. eta vs tors. theta energy: -148.745 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1874.472242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.472242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.431358 (E_RNA) where: Base-Base interactions energy: -1347.064 where: short stacking energy: -561.939 Base-Backbone interact. energy: -1.195 local terms energy: -537.172780 where: bonds (distance) C4'-P energy: -95.977 bonds (distance) P-C4' energy: -101.127 flat angles C4'-P-C4' energy: -110.518 flat angles P-C4'-P energy: -83.627 tors. eta vs tors. theta energy: -145.924 Dist. restrs. and SS energy: 10.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1916.535697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.535697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.627973 (E_RNA) where: Base-Base interactions energy: -1368.596 where: short stacking energy: -568.525 Base-Backbone interact. energy: 0.166 local terms energy: -556.197317 where: bonds (distance) C4'-P energy: -99.302 bonds (distance) P-C4' energy: -94.819 flat angles C4'-P-C4' energy: -123.665 flat angles P-C4'-P energy: -81.751 tors. eta vs tors. theta energy: -156.660 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1713.546019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.546019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.764417 (E_RNA) where: Base-Base interactions energy: -1220.711 where: short stacking energy: -518.916 Base-Backbone interact. energy: -0.086 local terms energy: -513.967913 where: bonds (distance) C4'-P energy: -81.409 bonds (distance) P-C4' energy: -102.531 flat angles C4'-P-C4' energy: -119.766 flat angles P-C4'-P energy: -77.921 tors. eta vs tors. theta energy: -132.341 Dist. restrs. and SS energy: 21.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1655.919243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.919243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.639153 (E_RNA) where: Base-Base interactions energy: -1218.730 where: short stacking energy: -510.528 Base-Backbone interact. energy: -2.021 local terms energy: -456.888019 where: bonds (distance) C4'-P energy: -79.835 bonds (distance) P-C4' energy: -86.545 flat angles C4'-P-C4' energy: -101.973 flat angles P-C4'-P energy: -65.441 tors. eta vs tors. theta energy: -123.094 Dist. restrs. and SS energy: 21.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1574.961802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.961802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.737097 (E_RNA) where: Base-Base interactions energy: -1129.157 where: short stacking energy: -458.556 Base-Backbone interact. energy: -4.035 local terms energy: -451.545260 where: bonds (distance) C4'-P energy: -83.879 bonds (distance) P-C4' energy: -97.416 flat angles C4'-P-C4' energy: -104.513 flat angles P-C4'-P energy: -56.050 tors. eta vs tors. theta energy: -109.687 Dist. restrs. and SS energy: 9.775 (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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1506.710949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.710949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.234658 (E_RNA) where: Base-Base interactions energy: -1101.602 where: short stacking energy: -443.731 Base-Backbone interact. energy: 1.518 local terms energy: -423.149727 where: bonds (distance) C4'-P energy: -78.717 bonds (distance) P-C4' energy: -73.275 flat angles C4'-P-C4' energy: -104.227 flat angles P-C4'-P energy: -71.195 tors. eta vs tors. theta energy: -95.736 Dist. restrs. and SS energy: 16.524 (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: 56 Temperature: 1.350000 Total energy: -1365.424144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.424144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.956831 (E_RNA) where: Base-Base interactions energy: -970.263 where: short stacking energy: -405.127 Base-Backbone interact. energy: -2.905 local terms energy: -414.789180 where: bonds (distance) C4'-P energy: -85.512 bonds (distance) P-C4' energy: -102.287 flat angles C4'-P-C4' energy: -85.470 flat angles P-C4'-P energy: -54.849 tors. eta vs tors. theta energy: -86.671 Dist. restrs. and SS energy: 22.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2097.495101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.495101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.892381 (E_RNA) where: Base-Base interactions energy: -1514.655 where: short stacking energy: -603.535 Base-Backbone interact. energy: -2.553 local terms energy: -590.684970 where: bonds (distance) C4'-P energy: -114.011 bonds (distance) P-C4' energy: -117.923 flat angles C4'-P-C4' energy: -124.205 flat angles P-C4'-P energy: -77.714 tors. eta vs tors. theta energy: -156.832 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2050.963466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.963466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.178287 (E_RNA) where: Base-Base interactions energy: -1483.583 where: short stacking energy: -604.572 Base-Backbone interact. energy: -3.035 local terms energy: -570.560076 where: bonds (distance) C4'-P energy: -99.247 bonds (distance) P-C4' energy: -110.473 flat angles C4'-P-C4' energy: -125.407 flat angles P-C4'-P energy: -73.277 tors. eta vs tors. theta energy: -162.156 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: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2003.657056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.657056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.614680 (E_RNA) where: Base-Base interactions energy: -1429.926 where: short stacking energy: -578.515 Base-Backbone interact. energy: -3.369 local terms energy: -580.319601 where: bonds (distance) C4'-P energy: -107.965 bonds (distance) P-C4' energy: -104.036 flat angles C4'-P-C4' energy: -129.613 flat angles P-C4'-P energy: -74.475 tors. eta vs tors. theta energy: -164.230 Dist. restrs. and SS energy: 9.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1904.649079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.649079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.854778 (E_RNA) where: Base-Base interactions energy: -1378.907 where: short stacking energy: -577.229 Base-Backbone interact. energy: 0.900 local terms energy: -533.847460 where: bonds (distance) C4'-P energy: -100.201 bonds (distance) P-C4' energy: -101.787 flat angles C4'-P-C4' energy: -121.760 flat angles P-C4'-P energy: -76.988 tors. eta vs tors. theta energy: -133.111 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1822.193542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.193542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.424933 (E_RNA) where: Base-Base interactions energy: -1284.277 where: short stacking energy: -525.174 Base-Backbone interact. energy: -2.345 local terms energy: -548.803397 where: bonds (distance) C4'-P energy: -109.300 bonds (distance) P-C4' energy: -104.861 flat angles C4'-P-C4' energy: -119.738 flat angles P-C4'-P energy: -78.137 tors. eta vs tors. theta energy: -136.767 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1731.312799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.312799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.972547 (E_RNA) where: Base-Base interactions energy: -1250.206 where: short stacking energy: -513.661 Base-Backbone interact. energy: -0.427 local terms energy: -495.338961 where: bonds (distance) C4'-P energy: -97.822 bonds (distance) P-C4' energy: -99.027 flat angles C4'-P-C4' energy: -112.691 flat angles P-C4'-P energy: -57.409 tors. eta vs tors. theta energy: -128.390 Dist. restrs. and SS energy: 14.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1667.288131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.288131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.047022 (E_RNA) where: Base-Base interactions energy: -1222.520 where: short stacking energy: -496.239 Base-Backbone interact. energy: -3.759 local terms energy: -454.768036 where: bonds (distance) C4'-P energy: -86.267 bonds (distance) P-C4' energy: -85.780 flat angles C4'-P-C4' energy: -106.646 flat angles P-C4'-P energy: -67.545 tors. eta vs tors. theta energy: -108.531 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: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1568.069271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.069271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.314551 (E_RNA) where: Base-Base interactions energy: -1129.258 where: short stacking energy: -467.330 Base-Backbone interact. energy: 3.661 local terms energy: -455.717491 where: bonds (distance) C4'-P energy: -92.141 bonds (distance) P-C4' energy: -92.119 flat angles C4'-P-C4' energy: -103.997 flat angles P-C4'-P energy: -58.043 tors. eta vs tors. theta energy: -109.418 Dist. restrs. and SS energy: 13.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1520.537990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.537990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.090118 (E_RNA) where: Base-Base interactions energy: -1094.755 where: short stacking energy: -445.024 Base-Backbone interact. energy: -0.319 local terms energy: -441.015692 where: bonds (distance) C4'-P energy: -81.784 bonds (distance) P-C4' energy: -82.902 flat angles C4'-P-C4' energy: -96.541 flat angles P-C4'-P energy: -62.053 tors. eta vs tors. theta energy: -117.735 Dist. restrs. and SS energy: 15.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1428.567165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.567165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.181646 (E_RNA) where: Base-Base interactions energy: -1020.025 where: short stacking energy: -423.687 Base-Backbone interact. energy: 0.200 local terms energy: -425.356953 where: bonds (distance) C4'-P energy: -91.551 bonds (distance) P-C4' energy: -90.801 flat angles C4'-P-C4' energy: -101.770 flat angles P-C4'-P energy: -54.560 tors. eta vs tors. theta energy: -86.675 Dist. restrs. and SS energy: 16.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2117.812585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.812585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.229619 (E_RNA) where: Base-Base interactions energy: -1530.745 where: short stacking energy: -604.334 Base-Backbone interact. energy: -2.585 local terms energy: -590.899989 where: bonds (distance) C4'-P energy: -108.014 bonds (distance) P-C4' energy: -101.062 flat angles C4'-P-C4' energy: -139.299 flat angles P-C4'-P energy: -83.530 tors. eta vs tors. theta energy: -158.995 Dist. restrs. and SS energy: 6.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2049.458854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.458854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.313031 (E_RNA) where: Base-Base interactions energy: -1457.893 where: short stacking energy: -606.374 Base-Backbone interact. energy: -1.074 local terms energy: -595.345629 where: bonds (distance) C4'-P energy: -112.413 bonds (distance) P-C4' energy: -114.489 flat angles C4'-P-C4' energy: -121.943 flat angles P-C4'-P energy: -82.905 tors. eta vs tors. theta energy: -163.596 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2003.657277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.657277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.984348 (E_RNA) where: Base-Base interactions energy: -1437.909 where: short stacking energy: -587.314 Base-Backbone interact. energy: -3.759 local terms energy: -580.316866 where: bonds (distance) C4'-P energy: -105.209 bonds (distance) P-C4' energy: -108.103 flat angles C4'-P-C4' energy: -116.091 flat angles P-C4'-P energy: -87.268 tors. eta vs tors. theta energy: -163.646 Dist. restrs. and SS energy: 18.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1881.742053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.742053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.094475 (E_RNA) where: Base-Base interactions energy: -1328.916 where: short stacking energy: -547.758 Base-Backbone interact. energy: -4.081 local terms energy: -554.097799 where: bonds (distance) C4'-P energy: -104.782 bonds (distance) P-C4' energy: -103.926 flat angles C4'-P-C4' energy: -121.454 flat angles P-C4'-P energy: -76.479 tors. eta vs tors. theta energy: -147.456 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1822.786982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.786982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.252092 (E_RNA) where: Base-Base interactions energy: -1322.144 where: short stacking energy: -547.893 Base-Backbone interact. energy: -3.444 local terms energy: -508.664651 where: bonds (distance) C4'-P energy: -84.396 bonds (distance) P-C4' energy: -116.001 flat angles C4'-P-C4' energy: -115.673 flat angles P-C4'-P energy: -68.050 tors. eta vs tors. theta energy: -124.545 Dist. restrs. and SS energy: 11.465 (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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1708.288485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.288485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.693016 (E_RNA) where: Base-Base interactions energy: -1220.475 where: short stacking energy: -516.241 Base-Backbone interact. energy: -5.120 local terms energy: -495.098342 where: bonds (distance) C4'-P energy: -89.075 bonds (distance) P-C4' energy: -94.652 flat angles C4'-P-C4' energy: -113.142 flat angles P-C4'-P energy: -71.004 tors. eta vs tors. theta energy: -127.225 Dist. restrs. and SS energy: 12.405 (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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1606.452672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.452672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.751659 (E_RNA) where: Base-Base interactions energy: -1166.278 where: short stacking energy: -470.481 Base-Backbone interact. energy: 0.512 local terms energy: -458.985534 where: bonds (distance) C4'-P energy: -93.701 bonds (distance) P-C4' energy: -91.652 flat angles C4'-P-C4' energy: -98.457 flat angles P-C4'-P energy: -70.256 tors. eta vs tors. theta energy: -104.920 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: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1603.307909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.307909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.487945 (E_RNA) where: Base-Base interactions energy: -1166.110 where: short stacking energy: -493.857 Base-Backbone interact. energy: -0.468 local terms energy: -452.909099 where: bonds (distance) C4'-P energy: -88.007 bonds (distance) P-C4' energy: -88.318 flat angles C4'-P-C4' energy: -112.098 flat angles P-C4'-P energy: -63.319 tors. eta vs tors. theta energy: -101.167 Dist. restrs. and SS energy: 16.180 (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: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1545.157953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.157953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.286158 (E_RNA) where: Base-Base interactions energy: -1109.146 where: short stacking energy: -437.476 Base-Backbone interact. energy: -2.981 local terms energy: -445.159272 where: bonds (distance) C4'-P energy: -95.806 bonds (distance) P-C4' energy: -91.658 flat angles C4'-P-C4' energy: -103.803 flat angles P-C4'-P energy: -51.817 tors. eta vs tors. theta energy: -102.077 Dist. restrs. and SS energy: 12.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1393.029883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.029883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.928456 (E_RNA) where: Base-Base interactions energy: -964.469 where: short stacking energy: -420.981 Base-Backbone interact. energy: -2.371 local terms energy: -440.088129 where: bonds (distance) C4'-P energy: -92.446 bonds (distance) P-C4' energy: -99.351 flat angles C4'-P-C4' energy: -86.958 flat angles P-C4'-P energy: -63.535 tors. eta vs tors. theta energy: -97.798 Dist. restrs. and SS energy: 13.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2073.805274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.805274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.275087 (E_RNA) where: Base-Base interactions energy: -1483.931 where: short stacking energy: -620.343 Base-Backbone interact. energy: -2.361 local terms energy: -594.982870 where: bonds (distance) C4'-P energy: -110.008 bonds (distance) P-C4' energy: -114.312 flat angles C4'-P-C4' energy: -126.523 flat angles P-C4'-P energy: -80.808 tors. eta vs tors. theta energy: -163.331 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2043.091955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.091955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.377106 (E_RNA) where: Base-Base interactions energy: -1471.751 where: short stacking energy: -603.497 Base-Backbone interact. energy: -2.122 local terms energy: -585.504486 where: bonds (distance) C4'-P energy: -111.005 bonds (distance) P-C4' energy: -101.172 flat angles C4'-P-C4' energy: -131.123 flat angles P-C4'-P energy: -80.239 tors. eta vs tors. theta energy: -161.965 Dist. restrs. and SS energy: 16.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1994.636416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.636416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.905735 (E_RNA) where: Base-Base interactions energy: -1404.784 where: short stacking energy: -597.672 Base-Backbone interact. energy: -2.080 local terms energy: -593.041711 where: bonds (distance) C4'-P energy: -102.979 bonds (distance) P-C4' energy: -120.791 flat angles C4'-P-C4' energy: -127.908 flat angles P-C4'-P energy: -76.379 tors. eta vs tors. theta energy: -164.984 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: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1927.861987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.861987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.868086 (E_RNA) where: Base-Base interactions energy: -1374.572 where: short stacking energy: -596.718 Base-Backbone interact. energy: -2.036 local terms energy: -555.259879 where: bonds (distance) C4'-P energy: -105.279 bonds (distance) P-C4' energy: -102.619 flat angles C4'-P-C4' energy: -117.397 flat angles P-C4'-P energy: -79.944 tors. eta vs tors. theta energy: -150.022 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1802.526170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.526170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.214294 (E_RNA) where: Base-Base interactions energy: -1297.638 where: short stacking energy: -527.404 Base-Backbone interact. energy: -1.576 local terms energy: -515.000592 where: bonds (distance) C4'-P energy: -98.957 bonds (distance) P-C4' energy: -97.710 flat angles C4'-P-C4' energy: -103.746 flat angles P-C4'-P energy: -78.716 tors. eta vs tors. theta energy: -135.871 Dist. restrs. and SS energy: 11.688 (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: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1737.623953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.623953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.566742 (E_RNA) where: Base-Base interactions energy: -1266.642 where: short stacking energy: -529.513 Base-Backbone interact. energy: -3.855 local terms energy: -481.070116 where: bonds (distance) C4'-P energy: -87.972 bonds (distance) P-C4' energy: -97.872 flat angles C4'-P-C4' energy: -105.903 flat angles P-C4'-P energy: -63.487 tors. eta vs tors. theta energy: -125.835 Dist. restrs. and SS energy: 13.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1624.966726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.966726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.669905 (E_RNA) where: Base-Base interactions energy: -1149.762 where: short stacking energy: -471.793 Base-Backbone interact. energy: -0.662 local terms energy: -486.245427 where: bonds (distance) C4'-P energy: -105.489 bonds (distance) P-C4' energy: -96.417 flat angles C4'-P-C4' energy: -108.320 flat angles P-C4'-P energy: -61.282 tors. eta vs tors. theta energy: -114.738 Dist. restrs. and SS energy: 11.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1628.536768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.536768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.376286 (E_RNA) where: Base-Base interactions energy: -1171.462 where: short stacking energy: -508.479 Base-Backbone interact. energy: -0.940 local terms energy: -474.973961 where: bonds (distance) C4'-P energy: -81.929 bonds (distance) P-C4' energy: -82.835 flat angles C4'-P-C4' energy: -104.095 flat angles P-C4'-P energy: -61.980 tors. eta vs tors. theta energy: -144.135 Dist. restrs. and SS energy: 18.840 (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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1565.265644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.265644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.553174 (E_RNA) where: Base-Base interactions energy: -1130.268 where: short stacking energy: -463.071 Base-Backbone interact. energy: -2.962 local terms energy: -451.323944 where: bonds (distance) C4'-P energy: -81.769 bonds (distance) P-C4' energy: -99.239 flat angles C4'-P-C4' energy: -99.010 flat angles P-C4'-P energy: -58.174 tors. eta vs tors. theta energy: -113.132 Dist. restrs. and SS energy: 19.288 (S_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: 59 Temperature: 1.350000 Total energy: -1321.865614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.865614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.804185 (E_RNA) where: Base-Base interactions energy: -940.554 where: short stacking energy: -397.813 Base-Backbone interact. energy: 4.515 local terms energy: -406.764936 where: bonds (distance) C4'-P energy: -96.358 bonds (distance) P-C4' energy: -82.203 flat angles C4'-P-C4' energy: -81.439 flat angles P-C4'-P energy: -63.740 tors. eta vs tors. theta energy: -83.025 Dist. restrs. and SS energy: 20.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2101.655366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.655366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.373599 (E_RNA) where: Base-Base interactions energy: -1501.603 where: short stacking energy: -602.701 Base-Backbone interact. energy: -2.291 local terms energy: -611.479937 where: bonds (distance) C4'-P energy: -106.018 bonds (distance) P-C4' energy: -118.035 flat angles C4'-P-C4' energy: -131.247 flat angles P-C4'-P energy: -90.750 tors. eta vs tors. theta energy: -165.430 Dist. restrs. and SS energy: 13.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2030.829147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.829147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.718877 (E_RNA) where: Base-Base interactions energy: -1478.934 where: short stacking energy: -613.673 Base-Backbone interact. energy: -0.405 local terms energy: -559.379803 where: bonds (distance) C4'-P energy: -108.718 bonds (distance) P-C4' energy: -95.188 flat angles C4'-P-C4' energy: -113.889 flat angles P-C4'-P energy: -82.239 tors. eta vs tors. theta energy: -159.345 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2002.932542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.932542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.537758 (E_RNA) where: Base-Base interactions energy: -1444.217 where: short stacking energy: -619.089 Base-Backbone interact. energy: -1.372 local terms energy: -565.948643 where: bonds (distance) C4'-P energy: -101.914 bonds (distance) P-C4' energy: -109.761 flat angles C4'-P-C4' energy: -115.173 flat angles P-C4'-P energy: -79.879 tors. eta vs tors. theta energy: -159.222 Dist. restrs. and SS energy: 8.605 (S_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: 60 Temperature: 1.050000 Total energy: -1974.115753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.115753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.665712 (E_RNA) where: Base-Base interactions energy: -1421.515 where: short stacking energy: -606.900 Base-Backbone interact. energy: 1.568 local terms energy: -561.718294 where: bonds (distance) C4'-P energy: -103.513 bonds (distance) P-C4' energy: -105.288 flat angles C4'-P-C4' energy: -127.675 flat angles P-C4'-P energy: -60.406 tors. eta vs tors. theta energy: -164.836 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1856.346866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.346866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.283365 (E_RNA) where: Base-Base interactions energy: -1318.454 where: short stacking energy: -560.818 Base-Backbone interact. energy: -0.256 local terms energy: -550.573072 where: bonds (distance) C4'-P energy: -115.343 bonds (distance) P-C4' energy: -102.897 flat angles C4'-P-C4' energy: -104.218 flat angles P-C4'-P energy: -86.327 tors. eta vs tors. theta energy: -141.788 Dist. restrs. and SS energy: 12.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1785.053454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.053454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.844156 (E_RNA) where: Base-Base interactions energy: -1303.777 where: short stacking energy: -539.065 Base-Backbone interact. energy: 2.179 local terms energy: -497.245728 where: bonds (distance) C4'-P energy: -87.851 bonds (distance) P-C4' energy: -91.651 flat angles C4'-P-C4' energy: -110.227 flat angles P-C4'-P energy: -69.422 tors. eta vs tors. theta energy: -138.095 Dist. restrs. and SS energy: 13.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1659.296172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.296172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.256893 (E_RNA) where: Base-Base interactions energy: -1212.422 where: short stacking energy: -520.764 Base-Backbone interact. energy: -1.743 local terms energy: -461.091548 where: bonds (distance) C4'-P energy: -75.168 bonds (distance) P-C4' energy: -95.576 flat angles C4'-P-C4' energy: -104.942 flat angles P-C4'-P energy: -64.371 tors. eta vs tors. theta energy: -121.035 Dist. restrs. and SS energy: 15.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1560.519423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.519423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.491521 (E_RNA) where: Base-Base interactions energy: -1140.647 where: short stacking energy: -470.748 Base-Backbone interact. energy: 2.123 local terms energy: -434.967765 where: bonds (distance) C4'-P energy: -84.554 bonds (distance) P-C4' energy: -82.785 flat angles C4'-P-C4' energy: -108.130 flat angles P-C4'-P energy: -55.347 tors. eta vs tors. theta energy: -104.151 Dist. restrs. and SS energy: 12.972 (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: 60 Temperature: 1.300000 Total energy: -1556.804711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.804711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.338163 (E_RNA) where: Base-Base interactions energy: -1094.326 where: short stacking energy: -447.491 Base-Backbone interact. energy: 0.308 local terms energy: -476.320270 where: bonds (distance) C4'-P energy: -93.504 bonds (distance) P-C4' energy: -106.008 flat angles C4'-P-C4' energy: -110.118 flat angles P-C4'-P energy: -55.474 tors. eta vs tors. theta energy: -111.217 Dist. restrs. and SS energy: 13.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1398.063395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.063395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.076058 (E_RNA) where: Base-Base interactions energy: -1020.260 where: short stacking energy: -452.815 Base-Backbone interact. energy: -0.796 local terms energy: -388.019943 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -85.569 flat angles C4'-P-C4' energy: -93.548 flat angles P-C4'-P energy: -58.276 tors. eta vs tors. theta energy: -95.904 Dist. restrs. and SS energy: 11.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2100.809811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.809811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.051653 (E_RNA) where: Base-Base interactions energy: -1534.682 where: short stacking energy: -634.127 Base-Backbone interact. energy: -3.424 local terms energy: -573.945505 where: bonds (distance) C4'-P energy: -107.521 bonds (distance) P-C4' energy: -97.116 flat angles C4'-P-C4' energy: -118.373 flat angles P-C4'-P energy: -82.148 tors. eta vs tors. theta energy: -168.788 Dist. restrs. and SS energy: 11.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2030.375815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.375815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.939685 (E_RNA) where: Base-Base interactions energy: -1456.422 where: short stacking energy: -615.365 Base-Backbone interact. energy: -1.469 local terms energy: -579.048752 where: bonds (distance) C4'-P energy: -104.594 bonds (distance) P-C4' energy: -106.312 flat angles C4'-P-C4' energy: -131.337 flat angles P-C4'-P energy: -81.983 tors. eta vs tors. theta energy: -154.823 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: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1997.055344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.055344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.866532 (E_RNA) where: Base-Base interactions energy: -1432.482 where: short stacking energy: -595.129 Base-Backbone interact. energy: -1.052 local terms energy: -572.333395 where: bonds (distance) C4'-P energy: -97.076 bonds (distance) P-C4' energy: -110.035 flat angles C4'-P-C4' energy: -132.293 flat angles P-C4'-P energy: -82.172 tors. eta vs tors. theta energy: -150.758 Dist. restrs. and SS energy: 8.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1918.326084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.326084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.406384 (E_RNA) where: Base-Base interactions energy: -1386.066 where: short stacking energy: -575.992 Base-Backbone interact. energy: 1.451 local terms energy: -541.791466 where: bonds (distance) C4'-P energy: -89.923 bonds (distance) P-C4' energy: -99.525 flat angles C4'-P-C4' energy: -117.627 flat angles P-C4'-P energy: -80.998 tors. eta vs tors. theta energy: -153.718 Dist. restrs. and SS energy: 8.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1872.429300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.429300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.754391 (E_RNA) where: Base-Base interactions energy: -1350.252 where: short stacking energy: -574.442 Base-Backbone interact. energy: -3.038 local terms energy: -527.464135 where: bonds (distance) C4'-P energy: -78.917 bonds (distance) P-C4' energy: -95.719 flat angles C4'-P-C4' energy: -124.430 flat angles P-C4'-P energy: -73.597 tors. eta vs tors. theta energy: -154.801 Dist. restrs. and SS energy: 8.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1730.658034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.658034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.777556 (E_RNA) where: Base-Base interactions energy: -1254.944 where: short stacking energy: -512.533 Base-Backbone interact. energy: 1.083 local terms energy: -493.916247 where: bonds (distance) C4'-P energy: -100.226 bonds (distance) P-C4' energy: -105.761 flat angles C4'-P-C4' energy: -100.480 flat angles P-C4'-P energy: -74.341 tors. eta vs tors. theta energy: -113.108 Dist. restrs. and SS energy: 17.120 (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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1740.909082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.909082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.798015 (E_RNA) where: Base-Base interactions energy: -1263.749 where: short stacking energy: -528.867 Base-Backbone interact. energy: 6.246 local terms energy: -493.295026 where: bonds (distance) C4'-P energy: -86.372 bonds (distance) P-C4' energy: -102.081 flat angles C4'-P-C4' energy: -104.444 flat angles P-C4'-P energy: -65.866 tors. eta vs tors. theta energy: -134.532 Dist. restrs. and SS energy: 9.889 (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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1603.207907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.207907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.383541 (E_RNA) where: Base-Base interactions energy: -1186.228 where: short stacking energy: -493.405 Base-Backbone interact. energy: -2.933 local terms energy: -426.222439 where: bonds (distance) C4'-P energy: -82.429 bonds (distance) P-C4' energy: -72.481 flat angles C4'-P-C4' energy: -103.940 flat angles P-C4'-P energy: -50.623 tors. eta vs tors. theta energy: -116.750 Dist. restrs. and SS energy: 12.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1457.151269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.151269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.155314 (E_RNA) where: Base-Base interactions energy: -1047.050 where: short stacking energy: -421.736 Base-Backbone interact. energy: 3.229 local terms energy: -433.334111 where: bonds (distance) C4'-P energy: -87.708 bonds (distance) P-C4' energy: -102.730 flat angles C4'-P-C4' energy: -85.651 flat angles P-C4'-P energy: -58.848 tors. eta vs tors. theta energy: -98.397 Dist. restrs. and SS energy: 20.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1367.118246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.118246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.613747 (E_RNA) where: Base-Base interactions energy: -992.879 where: short stacking energy: -428.116 Base-Backbone interact. energy: -0.802 local terms energy: -388.932826 where: bonds (distance) C4'-P energy: -60.716 bonds (distance) P-C4' energy: -89.659 flat angles C4'-P-C4' energy: -91.577 flat angles P-C4'-P energy: -54.176 tors. eta vs tors. theta energy: -92.804 Dist. restrs. and SS energy: 15.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2087.689273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.689273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.867437 (E_RNA) where: Base-Base interactions energy: -1498.351 where: short stacking energy: -622.664 Base-Backbone interact. energy: -3.457 local terms energy: -595.059433 where: bonds (distance) C4'-P energy: -114.411 bonds (distance) P-C4' energy: -113.115 flat angles C4'-P-C4' energy: -116.896 flat angles P-C4'-P energy: -77.863 tors. eta vs tors. theta energy: -172.775 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: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2046.106233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.106233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.874660 (E_RNA) where: Base-Base interactions energy: -1456.143 where: short stacking energy: -601.434 Base-Backbone interact. energy: -2.225 local terms energy: -594.506744 where: bonds (distance) C4'-P energy: -117.916 bonds (distance) P-C4' energy: -105.786 flat angles C4'-P-C4' energy: -126.035 flat angles P-C4'-P energy: -83.890 tors. eta vs tors. theta energy: -160.880 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1982.454514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.454514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.375777 (E_RNA) where: Base-Base interactions energy: -1418.246 where: short stacking energy: -568.380 Base-Backbone interact. energy: -0.243 local terms energy: -569.886475 where: bonds (distance) C4'-P energy: -101.834 bonds (distance) P-C4' energy: -106.985 flat angles C4'-P-C4' energy: -124.431 flat angles P-C4'-P energy: -83.777 tors. eta vs tors. theta energy: -152.859 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1934.235267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.235267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.935523 (E_RNA) where: Base-Base interactions energy: -1372.254 where: short stacking energy: -584.495 Base-Backbone interact. energy: -2.496 local terms energy: -569.185310 where: bonds (distance) C4'-P energy: -96.608 bonds (distance) P-C4' energy: -106.760 flat angles C4'-P-C4' energy: -119.294 flat angles P-C4'-P energy: -86.925 tors. eta vs tors. theta energy: -159.599 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1836.500207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.500207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.758361 (E_RNA) where: Base-Base interactions energy: -1327.686 where: short stacking energy: -550.480 Base-Backbone interact. energy: 0.558 local terms energy: -520.629424 where: bonds (distance) C4'-P energy: -92.484 bonds (distance) P-C4' energy: -112.917 flat angles C4'-P-C4' energy: -103.712 flat angles P-C4'-P energy: -69.679 tors. eta vs tors. theta energy: -141.837 Dist. restrs. and SS energy: 11.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1726.655020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.655020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.225689 (E_RNA) where: Base-Base interactions energy: -1235.964 where: short stacking energy: -501.748 Base-Backbone interact. energy: 2.392 local terms energy: -505.653836 where: bonds (distance) C4'-P energy: -88.007 bonds (distance) P-C4' energy: -101.330 flat angles C4'-P-C4' energy: -111.115 flat angles P-C4'-P energy: -78.085 tors. eta vs tors. theta energy: -127.117 Dist. restrs. and SS energy: 12.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1757.447236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.447236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.185053 (E_RNA) where: Base-Base interactions energy: -1292.097 where: short stacking energy: -518.925 Base-Backbone interact. energy: 1.290 local terms energy: -474.378202 where: bonds (distance) C4'-P energy: -81.481 bonds (distance) P-C4' energy: -79.633 flat angles C4'-P-C4' energy: -119.576 flat angles P-C4'-P energy: -64.407 tors. eta vs tors. theta energy: -129.282 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1634.492819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.492819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.848621 (E_RNA) where: Base-Base interactions energy: -1187.465 where: short stacking energy: -509.537 Base-Backbone interact. energy: 0.957 local terms energy: -460.340443 where: bonds (distance) C4'-P energy: -81.280 bonds (distance) P-C4' energy: -91.483 flat angles C4'-P-C4' energy: -106.336 flat angles P-C4'-P energy: -52.019 tors. eta vs tors. theta energy: -129.222 Dist. restrs. and SS energy: 12.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1468.080843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.080843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.853283 (E_RNA) where: Base-Base interactions energy: -1077.462 where: short stacking energy: -425.991 Base-Backbone interact. energy: -2.509 local terms energy: -403.881497 where: bonds (distance) C4'-P energy: -89.854 bonds (distance) P-C4' energy: -88.772 flat angles C4'-P-C4' energy: -99.505 flat angles P-C4'-P energy: -52.906 tors. eta vs tors. theta energy: -72.845 Dist. restrs. and SS energy: 15.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1350.612441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.612441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.409990 (E_RNA) where: Base-Base interactions energy: -981.951 where: short stacking energy: -394.138 Base-Backbone interact. energy: -1.276 local terms energy: -385.183677 where: bonds (distance) C4'-P energy: -75.455 bonds (distance) P-C4' energy: -91.279 flat angles C4'-P-C4' energy: -73.688 flat angles P-C4'-P energy: -70.970 tors. eta vs tors. theta energy: -73.791 Dist. restrs. and SS energy: 17.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2099.390448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.390448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.233370 (E_RNA) where: Base-Base interactions energy: -1495.607 where: short stacking energy: -647.123 Base-Backbone interact. energy: -4.352 local terms energy: -610.274545 where: bonds (distance) C4'-P energy: -109.641 bonds (distance) P-C4' energy: -114.497 flat angles C4'-P-C4' energy: -130.529 flat angles P-C4'-P energy: -85.542 tors. eta vs tors. theta energy: -170.065 Dist. restrs. and SS energy: 10.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2017.006014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.006014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.338141 (E_RNA) where: Base-Base interactions energy: -1462.829 where: short stacking energy: -600.602 Base-Backbone interact. energy: -4.024 local terms energy: -559.485128 where: bonds (distance) C4'-P energy: -103.194 bonds (distance) P-C4' energy: -113.839 flat angles C4'-P-C4' energy: -121.301 flat angles P-C4'-P energy: -65.488 tors. eta vs tors. theta energy: -155.663 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: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1992.374863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.374863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.254072 (E_RNA) where: Base-Base interactions energy: -1432.248 where: short stacking energy: -597.404 Base-Backbone interact. energy: -3.699 local terms energy: -565.307189 where: bonds (distance) C4'-P energy: -108.118 bonds (distance) P-C4' energy: -90.155 flat angles C4'-P-C4' energy: -127.782 flat angles P-C4'-P energy: -84.597 tors. eta vs tors. theta energy: -154.655 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: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1938.695097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.695097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.764723 (E_RNA) where: Base-Base interactions energy: -1395.998 where: short stacking energy: -588.505 Base-Backbone interact. energy: -1.232 local terms energy: -549.534211 where: bonds (distance) C4'-P energy: -100.213 bonds (distance) P-C4' energy: -97.935 flat angles C4'-P-C4' energy: -112.917 flat angles P-C4'-P energy: -80.928 tors. eta vs tors. theta energy: -157.542 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1861.519072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.519072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.368665 (E_RNA) where: Base-Base interactions energy: -1334.385 where: short stacking energy: -557.575 Base-Backbone interact. energy: -0.116 local terms energy: -539.867777 where: bonds (distance) C4'-P energy: -91.023 bonds (distance) P-C4' energy: -105.698 flat angles C4'-P-C4' energy: -111.565 flat angles P-C4'-P energy: -91.169 tors. eta vs tors. theta energy: -140.412 Dist. restrs. and SS energy: 12.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1754.825222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.825222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.038217 (E_RNA) where: Base-Base interactions energy: -1272.560 where: short stacking energy: -525.881 Base-Backbone interact. energy: -1.364 local terms energy: -497.113829 where: bonds (distance) C4'-P energy: -99.809 bonds (distance) P-C4' energy: -88.926 flat angles C4'-P-C4' energy: -110.421 flat angles P-C4'-P energy: -74.844 tors. eta vs tors. theta energy: -123.115 Dist. restrs. and SS energy: 16.213 (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: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1685.235053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.235053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.393570 (E_RNA) where: Base-Base interactions energy: -1243.160 where: short stacking energy: -515.835 Base-Backbone interact. energy: -1.456 local terms energy: -460.777854 where: bonds (distance) C4'-P energy: -70.459 bonds (distance) P-C4' energy: -93.462 flat angles C4'-P-C4' energy: -113.484 flat angles P-C4'-P energy: -64.205 tors. eta vs tors. theta energy: -119.167 Dist. restrs. and SS energy: 20.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1629.761123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.761123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.541844 (E_RNA) where: Base-Base interactions energy: -1181.475 where: short stacking energy: -483.179 Base-Backbone interact. energy: 0.385 local terms energy: -464.451937 where: bonds (distance) C4'-P energy: -106.469 bonds (distance) P-C4' energy: -72.613 flat angles C4'-P-C4' energy: -102.365 flat angles P-C4'-P energy: -54.695 tors. eta vs tors. theta energy: -128.310 Dist. restrs. and SS energy: 15.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1505.379911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.379911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.880429 (E_RNA) where: Base-Base interactions energy: -1078.443 where: short stacking energy: -426.329 Base-Backbone interact. energy: -0.709 local terms energy: -434.728540 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -84.662 flat angles C4'-P-C4' energy: -90.130 flat angles P-C4'-P energy: -75.919 tors. eta vs tors. theta energy: -96.575 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: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1348.329522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.329522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.352353 (E_RNA) where: Base-Base interactions energy: -969.414 where: short stacking energy: -402.445 Base-Backbone interact. energy: 4.172 local terms energy: -399.110710 where: bonds (distance) C4'-P energy: -79.994 bonds (distance) P-C4' energy: -90.661 flat angles C4'-P-C4' energy: -85.077 flat angles P-C4'-P energy: -54.010 tors. eta vs tors. theta energy: -89.368 Dist. restrs. and SS energy: 16.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2094.795612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.795612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.269630 (E_RNA) where: Base-Base interactions energy: -1516.734 where: short stacking energy: -622.184 Base-Backbone interact. energy: 5.502 local terms energy: -592.037413 where: bonds (distance) C4'-P energy: -99.816 bonds (distance) P-C4' energy: -104.402 flat angles C4'-P-C4' energy: -130.101 flat angles P-C4'-P energy: -93.622 tors. eta vs tors. theta energy: -164.096 Dist. restrs. and SS energy: 8.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2003.499950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.499950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.612584 (E_RNA) where: Base-Base interactions energy: -1448.575 where: short stacking energy: -596.855 Base-Backbone interact. energy: -1.665 local terms energy: -559.372472 where: bonds (distance) C4'-P energy: -97.718 bonds (distance) P-C4' energy: -110.029 flat angles C4'-P-C4' energy: -122.074 flat angles P-C4'-P energy: -76.030 tors. eta vs tors. theta energy: -153.521 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1971.737360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.737360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.746816 (E_RNA) where: Base-Base interactions energy: -1422.907 where: short stacking energy: -594.548 Base-Backbone interact. energy: -2.412 local terms energy: -554.428709 where: bonds (distance) C4'-P energy: -98.670 bonds (distance) P-C4' energy: -104.945 flat angles C4'-P-C4' energy: -124.942 flat angles P-C4'-P energy: -74.466 tors. eta vs tors. theta energy: -151.406 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1938.733611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.733611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.491831 (E_RNA) where: Base-Base interactions energy: -1392.420 where: short stacking energy: -599.144 Base-Backbone interact. energy: -1.004 local terms energy: -555.067166 where: bonds (distance) C4'-P energy: -97.532 bonds (distance) P-C4' energy: -113.916 flat angles C4'-P-C4' energy: -122.256 flat angles P-C4'-P energy: -67.272 tors. eta vs tors. theta energy: -154.091 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1782.605849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.605849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.601800 (E_RNA) where: Base-Base interactions energy: -1289.032 where: short stacking energy: -516.998 Base-Backbone interact. energy: -3.129 local terms energy: -501.440918 where: bonds (distance) C4'-P energy: -94.138 bonds (distance) P-C4' energy: -98.252 flat angles C4'-P-C4' energy: -107.714 flat angles P-C4'-P energy: -78.153 tors. eta vs tors. theta energy: -123.183 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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1799.309449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.309449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.958976 (E_RNA) where: Base-Base interactions energy: -1301.136 where: short stacking energy: -530.307 Base-Backbone interact. energy: -3.180 local terms energy: -514.643159 where: bonds (distance) C4'-P energy: -102.428 bonds (distance) P-C4' energy: -111.925 flat angles C4'-P-C4' energy: -95.860 flat angles P-C4'-P energy: -75.047 tors. eta vs tors. theta energy: -129.383 Dist. restrs. and SS energy: 19.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1629.973614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.973614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.209824 (E_RNA) where: Base-Base interactions energy: -1154.840 where: short stacking energy: -485.309 Base-Backbone interact. energy: -1.329 local terms energy: -485.040404 where: bonds (distance) C4'-P energy: -96.290 bonds (distance) P-C4' energy: -112.925 flat angles C4'-P-C4' energy: -104.071 flat angles P-C4'-P energy: -52.768 tors. eta vs tors. theta energy: -118.987 Dist. restrs. and SS energy: 11.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1607.186500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.186500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.373828 (E_RNA) where: Base-Base interactions energy: -1160.650 where: short stacking energy: -470.995 Base-Backbone interact. energy: 1.780 local terms energy: -461.504281 where: bonds (distance) C4'-P energy: -83.088 bonds (distance) P-C4' energy: -93.073 flat angles C4'-P-C4' energy: -96.652 flat angles P-C4'-P energy: -76.014 tors. eta vs tors. theta energy: -112.677 Dist. restrs. and SS energy: 13.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1507.282846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.282846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.836770 (E_RNA) where: Base-Base interactions energy: -1094.571 where: short stacking energy: -430.156 Base-Backbone interact. energy: -1.847 local terms energy: -427.418257 where: bonds (distance) C4'-P energy: -90.584 bonds (distance) P-C4' energy: -103.224 flat angles C4'-P-C4' energy: -92.501 flat angles P-C4'-P energy: -53.513 tors. eta vs tors. theta energy: -87.597 Dist. restrs. and SS energy: 16.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1349.477396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.477396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.644038 (E_RNA) where: Base-Base interactions energy: -949.563 where: short stacking energy: -397.731 Base-Backbone interact. energy: -0.299 local terms energy: -412.782955 where: bonds (distance) C4'-P energy: -73.129 bonds (distance) P-C4' energy: -102.584 flat angles C4'-P-C4' energy: -93.430 flat angles P-C4'-P energy: -61.959 tors. eta vs tors. theta energy: -81.682 Dist. restrs. and SS energy: 13.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2093.557711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.557711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.139140 (E_RNA) where: Base-Base interactions energy: -1500.196 where: short stacking energy: -631.556 Base-Backbone interact. energy: -2.369 local terms energy: -600.574518 where: bonds (distance) C4'-P energy: -116.486 bonds (distance) P-C4' energy: -112.608 flat angles C4'-P-C4' energy: -119.003 flat angles P-C4'-P energy: -86.532 tors. eta vs tors. theta energy: -165.946 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: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2006.703635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.703635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.385884 (E_RNA) where: Base-Base interactions energy: -1414.468 where: short stacking energy: -594.819 Base-Backbone interact. energy: -2.846 local terms energy: -596.072342 where: bonds (distance) C4'-P energy: -114.933 bonds (distance) P-C4' energy: -118.709 flat angles C4'-P-C4' energy: -131.548 flat angles P-C4'-P energy: -82.547 tors. eta vs tors. theta energy: -148.336 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1973.110126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.110126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.175342 (E_RNA) where: Base-Base interactions energy: -1419.549 where: short stacking energy: -592.515 Base-Backbone interact. energy: -4.180 local terms energy: -554.446303 where: bonds (distance) C4'-P energy: -98.130 bonds (distance) P-C4' energy: -113.930 flat angles C4'-P-C4' energy: -116.270 flat angles P-C4'-P energy: -73.629 tors. eta vs tors. theta energy: -152.487 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: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1977.671528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.671528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.288880 (E_RNA) where: Base-Base interactions energy: -1417.180 where: short stacking energy: -561.157 Base-Backbone interact. energy: -1.623 local terms energy: -562.486292 where: bonds (distance) C4'-P energy: -100.961 bonds (distance) P-C4' energy: -109.203 flat angles C4'-P-C4' energy: -131.324 flat angles P-C4'-P energy: -78.296 tors. eta vs tors. theta energy: -142.701 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1786.723082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.723082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.410469 (E_RNA) where: Base-Base interactions energy: -1257.362 where: short stacking energy: -535.186 Base-Backbone interact. energy: -1.146 local terms energy: -541.902343 where: bonds (distance) C4'-P energy: -106.249 bonds (distance) P-C4' energy: -101.519 flat angles C4'-P-C4' energy: -114.317 flat angles P-C4'-P energy: -79.166 tors. eta vs tors. theta energy: -140.652 Dist. restrs. and SS energy: 13.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1756.835918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.835918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.912909 (E_RNA) where: Base-Base interactions energy: -1250.413 where: short stacking energy: -546.750 Base-Backbone interact. energy: -1.699 local terms energy: -514.801286 where: bonds (distance) C4'-P energy: -93.877 bonds (distance) P-C4' energy: -96.877 flat angles C4'-P-C4' energy: -105.533 flat angles P-C4'-P energy: -79.825 tors. eta vs tors. theta energy: -138.690 Dist. restrs. and SS energy: 10.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1694.269660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.269660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.479665 (E_RNA) where: Base-Base interactions energy: -1205.503 where: short stacking energy: -492.511 Base-Backbone interact. energy: -0.028 local terms energy: -493.949003 where: bonds (distance) C4'-P energy: -83.748 bonds (distance) P-C4' energy: -100.146 flat angles C4'-P-C4' energy: -115.766 flat angles P-C4'-P energy: -62.580 tors. eta vs tors. theta energy: -131.709 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: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1572.739473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.739473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.665135 (E_RNA) where: Base-Base interactions energy: -1131.635 where: short stacking energy: -451.633 Base-Backbone interact. energy: 0.061 local terms energy: -449.091206 where: bonds (distance) C4'-P energy: -84.872 bonds (distance) P-C4' energy: -103.133 flat angles C4'-P-C4' energy: -108.647 flat angles P-C4'-P energy: -52.408 tors. eta vs tors. theta energy: -100.032 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1582.808034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.808034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.455947 (E_RNA) where: Base-Base interactions energy: -1137.073 where: short stacking energy: -489.159 Base-Backbone interact. energy: -1.086 local terms energy: -452.297318 where: bonds (distance) C4'-P energy: -82.523 bonds (distance) P-C4' energy: -95.737 flat angles C4'-P-C4' energy: -90.004 flat angles P-C4'-P energy: -64.714 tors. eta vs tors. theta energy: -119.320 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1350.145449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.145449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.012632 (E_RNA) where: Base-Base interactions energy: -955.974 where: short stacking energy: -384.966 Base-Backbone interact. energy: -0.830 local terms energy: -408.208589 where: bonds (distance) C4'-P energy: -83.446 bonds (distance) P-C4' energy: -90.654 flat angles C4'-P-C4' energy: -92.776 flat angles P-C4'-P energy: -61.626 tors. eta vs tors. theta energy: -79.706 Dist. restrs. and SS energy: 14.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2075.178382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.178382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.668164 (E_RNA) where: Base-Base interactions energy: -1499.694 where: short stacking energy: -635.341 Base-Backbone interact. energy: 1.226 local terms energy: -585.200735 where: bonds (distance) C4'-P energy: -115.323 bonds (distance) P-C4' energy: -105.309 flat angles C4'-P-C4' energy: -125.725 flat angles P-C4'-P energy: -79.943 tors. eta vs tors. theta energy: -158.900 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2031.666508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.666508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.612939 (E_RNA) where: Base-Base interactions energy: -1454.746 where: short stacking energy: -584.811 Base-Backbone interact. energy: -2.335 local terms energy: -580.532529 where: bonds (distance) C4'-P energy: -107.381 bonds (distance) P-C4' energy: -108.223 flat angles C4'-P-C4' energy: -125.457 flat angles P-C4'-P energy: -85.360 tors. eta vs tors. theta energy: -154.111 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2016.103585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.103585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.640928 (E_RNA) where: Base-Base interactions energy: -1470.977 where: short stacking energy: -620.317 Base-Backbone interact. energy: -4.018 local terms energy: -545.645928 where: bonds (distance) C4'-P energy: -91.084 bonds (distance) P-C4' energy: -95.215 flat angles C4'-P-C4' energy: -124.392 flat angles P-C4'-P energy: -86.165 tors. eta vs tors. theta energy: -148.791 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1897.227676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.227676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.154983 (E_RNA) where: Base-Base interactions energy: -1346.262 where: short stacking energy: -579.358 Base-Backbone interact. energy: -1.742 local terms energy: -562.151044 where: bonds (distance) C4'-P energy: -99.919 bonds (distance) P-C4' energy: -108.200 flat angles C4'-P-C4' energy: -121.660 flat angles P-C4'-P energy: -82.476 tors. eta vs tors. theta energy: -149.896 Dist. restrs. and SS energy: 12.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1806.437992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.437992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.497491 (E_RNA) where: Base-Base interactions energy: -1304.778 where: short stacking energy: -535.566 Base-Backbone interact. energy: -0.981 local terms energy: -512.738594 where: bonds (distance) C4'-P energy: -81.229 bonds (distance) P-C4' energy: -93.444 flat angles C4'-P-C4' energy: -114.588 flat angles P-C4'-P energy: -82.771 tors. eta vs tors. theta energy: -140.706 Dist. restrs. and SS energy: 12.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1761.311385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.311385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.976027 (E_RNA) where: Base-Base interactions energy: -1253.929 where: short stacking energy: -530.439 Base-Backbone interact. energy: -3.141 local terms energy: -517.906194 where: bonds (distance) C4'-P energy: -101.779 bonds (distance) P-C4' energy: -98.368 flat angles C4'-P-C4' energy: -103.738 flat angles P-C4'-P energy: -80.091 tors. eta vs tors. theta energy: -133.930 Dist. restrs. and SS energy: 13.665 (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: 66 Temperature: 1.200000 Total energy: -1665.449661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.449661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.797979 (E_RNA) where: Base-Base interactions energy: -1201.015 where: short stacking energy: -519.170 Base-Backbone interact. energy: -2.968 local terms energy: -467.815551 where: bonds (distance) C4'-P energy: -99.301 bonds (distance) P-C4' energy: -81.690 flat angles C4'-P-C4' energy: -94.731 flat angles P-C4'-P energy: -66.114 tors. eta vs tors. theta energy: -125.979 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1541.874427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.874427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.793803 (E_RNA) where: Base-Base interactions energy: -1100.186 where: short stacking energy: -464.946 Base-Backbone interact. energy: 2.357 local terms energy: -459.964610 where: bonds (distance) C4'-P energy: -99.232 bonds (distance) P-C4' energy: -79.019 flat angles C4'-P-C4' energy: -106.485 flat angles P-C4'-P energy: -66.481 tors. eta vs tors. theta energy: -108.747 Dist. restrs. and SS energy: 15.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1513.289032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.289032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.158910 (E_RNA) where: Base-Base interactions energy: -1083.748 where: short stacking energy: -441.867 Base-Backbone interact. energy: 2.561 local terms energy: -439.972146 where: bonds (distance) C4'-P energy: -95.421 bonds (distance) P-C4' energy: -78.809 flat angles C4'-P-C4' energy: -90.918 flat angles P-C4'-P energy: -61.716 tors. eta vs tors. theta energy: -113.108 Dist. restrs. and SS energy: 7.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1368.025933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.025933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.616978 (E_RNA) where: Base-Base interactions energy: -952.980 where: short stacking energy: -398.639 Base-Backbone interact. energy: -2.421 local terms energy: -425.215615 where: bonds (distance) C4'-P energy: -92.962 bonds (distance) P-C4' energy: -91.946 flat angles C4'-P-C4' energy: -104.281 flat angles P-C4'-P energy: -53.250 tors. eta vs tors. theta energy: -82.777 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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2081.274018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.274018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.252638 (E_RNA) where: Base-Base interactions energy: -1519.031 where: short stacking energy: -616.939 Base-Backbone interact. energy: 3.204 local terms energy: -575.425468 where: bonds (distance) C4'-P energy: -109.363 bonds (distance) P-C4' energy: -101.178 flat angles C4'-P-C4' energy: -123.091 flat angles P-C4'-P energy: -80.298 tors. eta vs tors. theta energy: -161.495 Dist. restrs. and SS energy: 9.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2035.090995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.090995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.702719 (E_RNA) where: Base-Base interactions energy: -1426.385 where: short stacking energy: -613.864 Base-Backbone interact. energy: 0.684 local terms energy: -616.001514 where: bonds (distance) C4'-P energy: -119.931 bonds (distance) P-C4' energy: -111.691 flat angles C4'-P-C4' energy: -129.393 flat angles P-C4'-P energy: -94.191 tors. eta vs tors. theta energy: -160.796 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1983.977447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.977447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.128184 (E_RNA) where: Base-Base interactions energy: -1412.239 where: short stacking energy: -571.044 Base-Backbone interact. energy: -3.098 local terms energy: -574.790993 where: bonds (distance) C4'-P energy: -105.034 bonds (distance) P-C4' energy: -112.993 flat angles C4'-P-C4' energy: -122.917 flat angles P-C4'-P energy: -78.081 tors. eta vs tors. theta energy: -155.766 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1942.939389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.939389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.767072 (E_RNA) where: Base-Base interactions energy: -1391.832 where: short stacking energy: -577.581 Base-Backbone interact. energy: -1.503 local terms energy: -554.431754 where: bonds (distance) C4'-P energy: -98.952 bonds (distance) P-C4' energy: -109.235 flat angles C4'-P-C4' energy: -122.075 flat angles P-C4'-P energy: -62.951 tors. eta vs tors. theta energy: -161.218 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1820.666746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.666746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.187638 (E_RNA) where: Base-Base interactions energy: -1324.698 where: short stacking energy: -523.535 Base-Backbone interact. energy: -3.000 local terms energy: -499.490036 where: bonds (distance) C4'-P energy: -93.209 bonds (distance) P-C4' energy: -115.118 flat angles C4'-P-C4' energy: -106.430 flat angles P-C4'-P energy: -60.803 tors. eta vs tors. theta energy: -123.930 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1771.408512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.408512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.790499 (E_RNA) where: Base-Base interactions energy: -1270.029 where: short stacking energy: -557.175 Base-Backbone interact. energy: -0.421 local terms energy: -511.339945 where: bonds (distance) C4'-P energy: -84.220 bonds (distance) P-C4' energy: -79.482 flat angles C4'-P-C4' energy: -125.711 flat angles P-C4'-P energy: -82.528 tors. eta vs tors. theta energy: -139.399 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1658.268491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.268491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.463845 (E_RNA) where: Base-Base interactions energy: -1181.409 where: short stacking energy: -488.143 Base-Backbone interact. energy: 1.251 local terms energy: -488.305621 where: bonds (distance) C4'-P energy: -101.685 bonds (distance) P-C4' energy: -92.963 flat angles C4'-P-C4' energy: -105.895 flat angles P-C4'-P energy: -55.041 tors. eta vs tors. theta energy: -132.721 Dist. restrs. and SS energy: 10.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1558.727432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.727432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.897625 (E_RNA) where: Base-Base interactions energy: -1090.777 where: short stacking energy: -463.827 Base-Backbone interact. energy: -1.223 local terms energy: -476.897905 where: bonds (distance) C4'-P energy: -87.913 bonds (distance) P-C4' energy: -98.780 flat angles C4'-P-C4' energy: -108.037 flat angles P-C4'-P energy: -63.022 tors. eta vs tors. theta energy: -119.146 Dist. restrs. and SS energy: 10.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1457.536410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.536410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.471739 (E_RNA) where: Base-Base interactions energy: -1040.301 where: short stacking energy: -426.209 Base-Backbone interact. energy: -1.128 local terms energy: -437.042579 where: bonds (distance) C4'-P energy: -82.222 bonds (distance) P-C4' energy: -100.124 flat angles C4'-P-C4' energy: -104.050 flat angles P-C4'-P energy: -66.027 tors. eta vs tors. theta energy: -84.620 Dist. restrs. and SS energy: 20.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1377.611770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.611770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.698986 (E_RNA) where: Base-Base interactions energy: -944.525 where: short stacking energy: -401.584 Base-Backbone interact. energy: -1.948 local terms energy: -442.226654 where: bonds (distance) C4'-P energy: -88.743 bonds (distance) P-C4' energy: -100.929 flat angles C4'-P-C4' energy: -96.160 flat angles P-C4'-P energy: -62.469 tors. eta vs tors. theta energy: -93.926 Dist. restrs. and SS energy: 11.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2134.767851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.767851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.349563 (E_RNA) where: Base-Base interactions energy: -1507.928 where: short stacking energy: -637.951 Base-Backbone interact. energy: -3.916 local terms energy: -631.505805 where: bonds (distance) C4'-P energy: -122.552 bonds (distance) P-C4' energy: -122.605 flat angles C4'-P-C4' energy: -128.699 flat angles P-C4'-P energy: -87.100 tors. eta vs tors. theta energy: -170.550 Dist. restrs. and SS energy: 8.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2038.177440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.177440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.112923 (E_RNA) where: Base-Base interactions energy: -1455.594 where: short stacking energy: -593.301 Base-Backbone interact. energy: -2.664 local terms energy: -584.854848 where: bonds (distance) C4'-P energy: -109.662 bonds (distance) P-C4' energy: -111.477 flat angles C4'-P-C4' energy: -124.370 flat angles P-C4'-P energy: -86.381 tors. eta vs tors. theta energy: -152.965 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1975.901317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.901317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.338450 (E_RNA) where: Base-Base interactions energy: -1425.025 where: short stacking energy: -580.631 Base-Backbone interact. energy: -1.063 local terms energy: -556.249850 where: bonds (distance) C4'-P energy: -107.033 bonds (distance) P-C4' energy: -105.312 flat angles C4'-P-C4' energy: -113.389 flat angles P-C4'-P energy: -76.666 tors. eta vs tors. theta energy: -153.851 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1930.369205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.369205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.278223 (E_RNA) where: Base-Base interactions energy: -1374.259 where: short stacking energy: -596.003 Base-Backbone interact. energy: 1.081 local terms energy: -563.099901 where: bonds (distance) C4'-P energy: -98.830 bonds (distance) P-C4' energy: -103.533 flat angles C4'-P-C4' energy: -121.938 flat angles P-C4'-P energy: -78.647 tors. eta vs tors. theta energy: -160.154 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1814.636157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.636157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.155066 (E_RNA) where: Base-Base interactions energy: -1296.890 where: short stacking energy: -541.100 Base-Backbone interact. energy: -1.042 local terms energy: -527.222561 where: bonds (distance) C4'-P energy: -100.260 bonds (distance) P-C4' energy: -100.333 flat angles C4'-P-C4' energy: -113.049 flat angles P-C4'-P energy: -82.074 tors. eta vs tors. theta energy: -131.507 Dist. restrs. and SS energy: 10.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1795.135843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.135843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.015493 (E_RNA) where: Base-Base interactions energy: -1306.996 where: short stacking energy: -542.253 Base-Backbone interact. energy: 3.551 local terms energy: -506.571335 where: bonds (distance) C4'-P energy: -91.504 bonds (distance) P-C4' energy: -101.514 flat angles C4'-P-C4' energy: -103.931 flat angles P-C4'-P energy: -74.151 tors. eta vs tors. theta energy: -135.471 Dist. restrs. and SS energy: 14.880 (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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1660.172241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.172241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.326604 (E_RNA) where: Base-Base interactions energy: -1202.116 where: short stacking energy: -490.590 Base-Backbone interact. energy: -1.342 local terms energy: -464.868967 where: bonds (distance) C4'-P energy: -82.270 bonds (distance) P-C4' energy: -88.487 flat angles C4'-P-C4' energy: -105.636 flat angles P-C4'-P energy: -63.512 tors. eta vs tors. theta energy: -124.964 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1612.591349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.591349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.509090 (E_RNA) where: Base-Base interactions energy: -1156.618 where: short stacking energy: -495.234 Base-Backbone interact. energy: -0.433 local terms energy: -467.458134 where: bonds (distance) C4'-P energy: -112.078 bonds (distance) P-C4' energy: -69.375 flat angles C4'-P-C4' energy: -93.533 flat angles P-C4'-P energy: -69.408 tors. eta vs tors. theta energy: -123.063 Dist. restrs. and SS energy: 11.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1484.413507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.413507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.997014 (E_RNA) where: Base-Base interactions energy: -1088.509 where: short stacking energy: -448.101 Base-Backbone interact. energy: -2.740 local terms energy: -404.747302 where: bonds (distance) C4'-P energy: -86.677 bonds (distance) P-C4' energy: -77.726 flat angles C4'-P-C4' energy: -91.504 flat angles P-C4'-P energy: -52.091 tors. eta vs tors. theta energy: -96.748 Dist. restrs. and SS energy: 11.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1361.764042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.764042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.767925 (E_RNA) where: Base-Base interactions energy: -976.818 where: short stacking energy: -421.458 Base-Backbone interact. energy: -1.949 local terms energy: -405.000642 where: bonds (distance) C4'-P energy: -80.152 bonds (distance) P-C4' energy: -87.406 flat angles C4'-P-C4' energy: -85.315 flat angles P-C4'-P energy: -61.499 tors. eta vs tors. theta energy: -90.628 Dist. restrs. and SS energy: 22.004 (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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2118.154627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.154627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.171567 (E_RNA) where: Base-Base interactions energy: -1503.947 where: short stacking energy: -610.102 Base-Backbone interact. energy: -2.175 local terms energy: -620.050163 where: bonds (distance) C4'-P energy: -120.952 bonds (distance) P-C4' energy: -112.158 flat angles C4'-P-C4' energy: -133.929 flat angles P-C4'-P energy: -91.799 tors. eta vs tors. theta energy: -161.212 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2039.656335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.656335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.856384 (E_RNA) where: Base-Base interactions energy: -1480.295 where: short stacking energy: -621.662 Base-Backbone interact. energy: 4.164 local terms energy: -568.725695 where: bonds (distance) C4'-P energy: -104.087 bonds (distance) P-C4' energy: -96.389 flat angles C4'-P-C4' energy: -130.229 flat angles P-C4'-P energy: -76.548 tors. eta vs tors. theta energy: -161.474 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1997.530475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.530475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.582208 (E_RNA) where: Base-Base interactions energy: -1451.495 where: short stacking energy: -593.825 Base-Backbone interact. energy: 0.210 local terms energy: -551.297404 where: bonds (distance) C4'-P energy: -112.531 bonds (distance) P-C4' energy: -92.031 flat angles C4'-P-C4' energy: -116.107 flat angles P-C4'-P energy: -78.575 tors. eta vs tors. theta energy: -152.054 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1908.388625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.388625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.470616 (E_RNA) where: Base-Base interactions energy: -1380.481 where: short stacking energy: -575.135 Base-Backbone interact. energy: -1.154 local terms energy: -536.836086 where: bonds (distance) C4'-P energy: -84.146 bonds (distance) P-C4' energy: -107.636 flat angles C4'-P-C4' energy: -113.802 flat angles P-C4'-P energy: -83.432 tors. eta vs tors. theta energy: -147.820 Dist. restrs. and SS energy: 10.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1793.372034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.372034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.434921 (E_RNA) where: Base-Base interactions energy: -1295.613 where: short stacking energy: -538.608 Base-Backbone interact. energy: -1.539 local terms energy: -509.283171 where: bonds (distance) C4'-P energy: -92.395 bonds (distance) P-C4' energy: -98.217 flat angles C4'-P-C4' energy: -115.961 flat angles P-C4'-P energy: -70.311 tors. eta vs tors. theta energy: -132.399 Dist. restrs. and SS energy: 13.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1829.160819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.160819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.252545 (E_RNA) where: Base-Base interactions energy: -1320.544 where: short stacking energy: -542.493 Base-Backbone interact. energy: -2.787 local terms energy: -516.921380 where: bonds (distance) C4'-P energy: -97.857 bonds (distance) P-C4' energy: -91.967 flat angles C4'-P-C4' energy: -108.810 flat angles P-C4'-P energy: -74.947 tors. eta vs tors. theta energy: -143.340 Dist. restrs. and SS energy: 11.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1656.223848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.223848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.493662 (E_RNA) where: Base-Base interactions energy: -1180.098 where: short stacking energy: -486.491 Base-Backbone interact. energy: 1.160 local terms energy: -483.555578 where: bonds (distance) C4'-P energy: -92.595 bonds (distance) P-C4' energy: -99.746 flat angles C4'-P-C4' energy: -100.635 flat angles P-C4'-P energy: -70.278 tors. eta vs tors. theta energy: -120.302 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1618.157171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.157171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.645675 (E_RNA) where: Base-Base interactions energy: -1154.399 where: short stacking energy: -494.593 Base-Backbone interact. energy: -1.852 local terms energy: -469.394998 where: bonds (distance) C4'-P energy: -86.836 bonds (distance) P-C4' energy: -83.951 flat angles C4'-P-C4' energy: -113.348 flat angles P-C4'-P energy: -69.564 tors. eta vs tors. theta energy: -115.696 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1528.367620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.367620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.590767 (E_RNA) where: Base-Base interactions energy: -1078.384 where: short stacking energy: -428.297 Base-Backbone interact. energy: 7.138 local terms energy: -473.344347 where: bonds (distance) C4'-P energy: -93.519 bonds (distance) P-C4' energy: -97.855 flat angles C4'-P-C4' energy: -112.554 flat angles P-C4'-P energy: -65.621 tors. eta vs tors. theta energy: -103.795 Dist. restrs. and SS energy: 16.223 (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: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1369.864546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.864546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.590809 (E_RNA) where: Base-Base interactions energy: -946.747 where: short stacking energy: -388.555 Base-Backbone interact. energy: 0.757 local terms energy: -440.600978 where: bonds (distance) C4'-P energy: -81.165 bonds (distance) P-C4' energy: -108.240 flat angles C4'-P-C4' energy: -92.315 flat angles P-C4'-P energy: -68.480 tors. eta vs tors. theta energy: -90.400 Dist. restrs. and SS energy: 16.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2124.000508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.000508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.727381 (E_RNA) where: Base-Base interactions energy: -1533.716 where: short stacking energy: -631.994 Base-Backbone interact. energy: 0.984 local terms energy: -599.995852 where: bonds (distance) C4'-P energy: -100.880 bonds (distance) P-C4' energy: -105.166 flat angles C4'-P-C4' energy: -134.815 flat angles P-C4'-P energy: -89.107 tors. eta vs tors. theta energy: -170.028 Dist. restrs. and SS energy: 8.727 (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: 70 Temperature: 0.950000 Total energy: -2033.936411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.936411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.473229 (E_RNA) where: Base-Base interactions energy: -1451.758 where: short stacking energy: -616.939 Base-Backbone interact. energy: -2.515 local terms energy: -586.199682 where: bonds (distance) C4'-P energy: -113.920 bonds (distance) P-C4' energy: -116.924 flat angles C4'-P-C4' energy: -121.705 flat angles P-C4'-P energy: -82.950 tors. eta vs tors. theta energy: -150.700 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1996.297278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.297278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.177111 (E_RNA) where: Base-Base interactions energy: -1418.185 where: short stacking energy: -567.968 Base-Backbone interact. energy: -3.851 local terms energy: -584.141462 where: bonds (distance) C4'-P energy: -101.521 bonds (distance) P-C4' energy: -117.312 flat angles C4'-P-C4' energy: -125.340 flat angles P-C4'-P energy: -93.353 tors. eta vs tors. theta energy: -146.616 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1925.945825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.945825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.979716 (E_RNA) where: Base-Base interactions energy: -1386.021 where: short stacking energy: -572.877 Base-Backbone interact. energy: -1.472 local terms energy: -544.487002 where: bonds (distance) C4'-P energy: -107.854 bonds (distance) P-C4' energy: -91.791 flat angles C4'-P-C4' energy: -117.391 flat angles P-C4'-P energy: -78.209 tors. eta vs tors. theta energy: -149.241 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: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1849.055784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.055784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.260837 (E_RNA) where: Base-Base interactions energy: -1343.615 where: short stacking energy: -554.940 Base-Backbone interact. energy: -0.803 local terms energy: -514.843191 where: bonds (distance) C4'-P energy: -94.638 bonds (distance) P-C4' energy: -105.127 flat angles C4'-P-C4' energy: -101.289 flat angles P-C4'-P energy: -69.713 tors. eta vs tors. theta energy: -144.076 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1752.421444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.421444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.016237 (E_RNA) where: Base-Base interactions energy: -1261.070 where: short stacking energy: -514.997 Base-Backbone interact. energy: -1.884 local terms energy: -499.061787 where: bonds (distance) C4'-P energy: -90.284 bonds (distance) P-C4' energy: -91.963 flat angles C4'-P-C4' energy: -113.704 flat angles P-C4'-P energy: -76.745 tors. eta vs tors. theta energy: -126.366 Dist. restrs. and SS energy: 9.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1669.540549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.540549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.407675 (E_RNA) where: Base-Base interactions energy: -1198.981 where: short stacking energy: -501.186 Base-Backbone interact. energy: -0.624 local terms energy: -482.803281 where: bonds (distance) C4'-P energy: -97.022 bonds (distance) P-C4' energy: -100.936 flat angles C4'-P-C4' energy: -107.207 flat angles P-C4'-P energy: -63.895 tors. eta vs tors. theta energy: -113.742 Dist. restrs. and SS energy: 12.867 (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: 70 Temperature: 1.250000 Total energy: -1646.218120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.218120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.530865 (E_RNA) where: Base-Base interactions energy: -1197.506 where: short stacking energy: -502.425 Base-Backbone interact. energy: 6.470 local terms energy: -464.494112 where: bonds (distance) C4'-P energy: -85.077 bonds (distance) P-C4' energy: -91.495 flat angles C4'-P-C4' energy: -99.431 flat angles P-C4'-P energy: -68.329 tors. eta vs tors. theta energy: -120.162 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1519.272710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.272710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.165260 (E_RNA) where: Base-Base interactions energy: -1082.946 where: short stacking energy: -449.835 Base-Backbone interact. energy: -1.406 local terms energy: -456.812364 where: bonds (distance) C4'-P energy: -85.453 bonds (distance) P-C4' energy: -97.806 flat angles C4'-P-C4' energy: -106.227 flat angles P-C4'-P energy: -74.792 tors. eta vs tors. theta energy: -92.534 Dist. restrs. and SS energy: 21.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1394.813869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.813869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.387427 (E_RNA) where: Base-Base interactions energy: -965.705 where: short stacking energy: -425.866 Base-Backbone interact. energy: -2.465 local terms energy: -449.216920 where: bonds (distance) C4'-P energy: -90.544 bonds (distance) P-C4' energy: -93.314 flat angles C4'-P-C4' energy: -114.662 flat angles P-C4'-P energy: -57.364 tors. eta vs tors. theta energy: -93.334 Dist. restrs. and SS energy: 22.574 (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: 71 Temperature: 0.900000 Total energy: -2120.367729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.367729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.996635 (E_RNA) where: Base-Base interactions energy: -1519.822 where: short stacking energy: -647.787 Base-Backbone interact. energy: -3.036 local terms energy: -606.139388 where: bonds (distance) C4'-P energy: -113.868 bonds (distance) P-C4' energy: -111.647 flat angles C4'-P-C4' energy: -130.941 flat angles P-C4'-P energy: -77.191 tors. eta vs tors. theta energy: -172.493 Dist. restrs. and SS energy: 8.629 (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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2063.821863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.821863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.907139 (E_RNA) where: Base-Base interactions energy: -1466.498 where: short stacking energy: -616.138 Base-Backbone interact. energy: 6.853 local terms energy: -610.261636 where: bonds (distance) C4'-P energy: -113.931 bonds (distance) P-C4' energy: -110.407 flat angles C4'-P-C4' energy: -124.389 flat angles P-C4'-P energy: -92.640 tors. eta vs tors. theta energy: -168.894 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2004.365462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.365462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.766254 (E_RNA) where: Base-Base interactions energy: -1439.361 where: short stacking energy: -600.631 Base-Backbone interact. energy: -2.733 local terms energy: -567.672176 where: bonds (distance) C4'-P energy: -105.628 bonds (distance) P-C4' energy: -105.042 flat angles C4'-P-C4' energy: -118.076 flat angles P-C4'-P energy: -84.363 tors. eta vs tors. theta energy: -154.562 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1912.394492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.394492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.166838 (E_RNA) where: Base-Base interactions energy: -1375.310 where: short stacking energy: -585.661 Base-Backbone interact. energy: -1.230 local terms energy: -539.626769 where: bonds (distance) C4'-P energy: -90.821 bonds (distance) P-C4' energy: -105.706 flat angles C4'-P-C4' energy: -123.485 flat angles P-C4'-P energy: -66.470 tors. eta vs tors. theta energy: -153.145 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1857.571674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.571674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.868184 (E_RNA) where: Base-Base interactions energy: -1341.420 where: short stacking energy: -546.376 Base-Backbone interact. energy: -0.827 local terms energy: -525.620375 where: bonds (distance) C4'-P energy: -96.223 bonds (distance) P-C4' energy: -100.813 flat angles C4'-P-C4' energy: -118.205 flat angles P-C4'-P energy: -71.091 tors. eta vs tors. theta energy: -139.288 Dist. restrs. and SS energy: 10.297 (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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1737.635715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.635715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.857856 (E_RNA) where: Base-Base interactions energy: -1255.395 where: short stacking energy: -503.736 Base-Backbone interact. energy: -1.581 local terms energy: -490.881904 where: bonds (distance) C4'-P energy: -98.032 bonds (distance) P-C4' energy: -95.765 flat angles C4'-P-C4' energy: -98.742 flat angles P-C4'-P energy: -74.210 tors. eta vs tors. theta energy: -124.133 Dist. restrs. and SS energy: 10.222 (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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1700.950168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.950168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.244988 (E_RNA) where: Base-Base interactions energy: -1203.796 where: short stacking energy: -537.476 Base-Backbone interact. energy: -2.008 local terms energy: -508.441288 where: bonds (distance) C4'-P energy: -88.668 bonds (distance) P-C4' energy: -94.725 flat angles C4'-P-C4' energy: -117.614 flat angles P-C4'-P energy: -69.327 tors. eta vs tors. theta energy: -138.107 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: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1662.901374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.901374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.834577 (E_RNA) where: Base-Base interactions energy: -1182.385 where: short stacking energy: -494.512 Base-Backbone interact. energy: -2.098 local terms energy: -487.351338 where: bonds (distance) C4'-P energy: -109.361 bonds (distance) P-C4' energy: -91.376 flat angles C4'-P-C4' energy: -111.119 flat angles P-C4'-P energy: -54.515 tors. eta vs tors. theta energy: -120.981 Dist. restrs. and SS energy: 8.933 (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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1517.010080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.010080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.843177 (E_RNA) where: Base-Base interactions energy: -1114.069 where: short stacking energy: -458.380 Base-Backbone interact. energy: 3.882 local terms energy: -417.656047 where: bonds (distance) C4'-P energy: -85.464 bonds (distance) P-C4' energy: -83.413 flat angles C4'-P-C4' energy: -110.837 flat angles P-C4'-P energy: -42.354 tors. eta vs tors. theta energy: -95.587 Dist. restrs. and SS energy: 10.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1393.967110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.967110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.546609 (E_RNA) where: Base-Base interactions energy: -991.027 where: short stacking energy: -422.737 Base-Backbone interact. energy: -0.375 local terms energy: -418.144230 where: bonds (distance) C4'-P energy: -84.125 bonds (distance) P-C4' energy: -84.931 flat angles C4'-P-C4' energy: -102.960 flat angles P-C4'-P energy: -57.589 tors. eta vs tors. theta energy: -88.539 Dist. restrs. and SS energy: 15.579 (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: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2111.776541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.776541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.743072 (E_RNA) where: Base-Base interactions energy: -1515.888 where: short stacking energy: -612.826 Base-Backbone interact. energy: -0.932 local terms energy: -602.923751 where: bonds (distance) C4'-P energy: -108.210 bonds (distance) P-C4' energy: -118.800 flat angles C4'-P-C4' energy: -119.373 flat angles P-C4'-P energy: -87.332 tors. eta vs tors. theta energy: -169.209 Dist. restrs. and SS energy: 7.967 (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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2070.711674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.711674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.311807 (E_RNA) where: Base-Base interactions energy: -1470.831 where: short stacking energy: -606.101 Base-Backbone interact. energy: -3.589 local terms energy: -600.891677 where: bonds (distance) C4'-P energy: -111.237 bonds (distance) P-C4' energy: -121.190 flat angles C4'-P-C4' energy: -119.693 flat angles P-C4'-P energy: -80.187 tors. eta vs tors. theta energy: -168.584 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: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2010.041491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.041491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.780736 (E_RNA) where: Base-Base interactions energy: -1432.387 where: short stacking energy: -575.862 Base-Backbone interact. energy: -0.068 local terms energy: -581.325894 where: bonds (distance) C4'-P energy: -108.067 bonds (distance) P-C4' energy: -115.446 flat angles C4'-P-C4' energy: -122.199 flat angles P-C4'-P energy: -81.748 tors. eta vs tors. theta energy: -153.866 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1914.080835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.080835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.460136 (E_RNA) where: Base-Base interactions energy: -1368.372 where: short stacking energy: -579.444 Base-Backbone interact. energy: -3.657 local terms energy: -548.430565 where: bonds (distance) C4'-P energy: -98.647 bonds (distance) P-C4' energy: -96.754 flat angles C4'-P-C4' energy: -122.326 flat angles P-C4'-P energy: -74.725 tors. eta vs tors. theta energy: -155.980 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: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1859.800494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.800494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.188309 (E_RNA) where: Base-Base interactions energy: -1341.398 where: short stacking energy: -563.743 Base-Backbone interact. energy: 5.931 local terms energy: -534.721954 where: bonds (distance) C4'-P energy: -96.298 bonds (distance) P-C4' energy: -103.455 flat angles C4'-P-C4' energy: -105.308 flat angles P-C4'-P energy: -73.151 tors. eta vs tors. theta energy: -156.510 Dist. restrs. and SS energy: 10.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1753.452655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.452655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.815036 (E_RNA) where: Base-Base interactions energy: -1275.515 where: short stacking energy: -532.846 Base-Backbone interact. energy: -1.976 local terms energy: -486.324417 where: bonds (distance) C4'-P energy: -80.742 bonds (distance) P-C4' energy: -91.847 flat angles C4'-P-C4' energy: -106.842 flat angles P-C4'-P energy: -68.430 tors. eta vs tors. theta energy: -138.464 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1689.548183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.548183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.538931 (E_RNA) where: Base-Base interactions energy: -1210.875 where: short stacking energy: -485.742 Base-Backbone interact. energy: -1.376 local terms energy: -482.288032 where: bonds (distance) C4'-P energy: -96.726 bonds (distance) P-C4' energy: -105.294 flat angles C4'-P-C4' energy: -93.604 flat angles P-C4'-P energy: -71.509 tors. eta vs tors. theta energy: -115.154 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: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1629.746612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.746612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.278563 (E_RNA) where: Base-Base interactions energy: -1178.326 where: short stacking energy: -499.564 Base-Backbone interact. energy: -2.359 local terms energy: -459.594385 where: bonds (distance) C4'-P energy: -86.840 bonds (distance) P-C4' energy: -96.488 flat angles C4'-P-C4' energy: -101.559 flat angles P-C4'-P energy: -51.688 tors. eta vs tors. theta energy: -123.018 Dist. restrs. and SS energy: 10.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1498.504542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.504542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.657756 (E_RNA) where: Base-Base interactions energy: -1093.514 where: short stacking energy: -439.599 Base-Backbone interact. energy: 0.822 local terms energy: -415.966250 where: bonds (distance) C4'-P energy: -97.170 bonds (distance) P-C4' energy: -64.670 flat angles C4'-P-C4' energy: -99.564 flat angles P-C4'-P energy: -54.438 tors. eta vs tors. theta energy: -100.125 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1385.291985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.291985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.694185 (E_RNA) where: Base-Base interactions energy: -994.640 where: short stacking energy: -412.933 Base-Backbone interact. energy: 0.279 local terms energy: -409.333918 where: bonds (distance) C4'-P energy: -87.940 bonds (distance) P-C4' energy: -64.970 flat angles C4'-P-C4' energy: -102.113 flat angles P-C4'-P energy: -56.998 tors. eta vs tors. theta energy: -97.313 Dist. restrs. and SS energy: 18.402 (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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2105.253941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.253941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.677116 (E_RNA) where: Base-Base interactions energy: -1513.617 where: short stacking energy: -623.781 Base-Backbone interact. energy: -1.200 local terms energy: -598.860135 where: bonds (distance) C4'-P energy: -105.001 bonds (distance) P-C4' energy: -116.573 flat angles C4'-P-C4' energy: -127.704 flat angles P-C4'-P energy: -86.606 tors. eta vs tors. theta energy: -162.976 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2084.921765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.921765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.179767 (E_RNA) where: Base-Base interactions energy: -1497.871 where: short stacking energy: -639.328 Base-Backbone interact. energy: -0.363 local terms energy: -590.945205 where: bonds (distance) C4'-P energy: -98.205 bonds (distance) P-C4' energy: -121.093 flat angles C4'-P-C4' energy: -128.553 flat angles P-C4'-P energy: -70.018 tors. eta vs tors. theta energy: -173.076 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1952.839811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.839811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.584512 (E_RNA) where: Base-Base interactions energy: -1426.810 where: short stacking energy: -582.883 Base-Backbone interact. energy: -4.948 local terms energy: -525.827043 where: bonds (distance) C4'-P energy: -99.393 bonds (distance) P-C4' energy: -80.307 flat angles C4'-P-C4' energy: -109.947 flat angles P-C4'-P energy: -86.414 tors. eta vs tors. theta energy: -149.767 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: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1908.427159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.427159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.111347 (E_RNA) where: Base-Base interactions energy: -1335.303 where: short stacking energy: -548.111 Base-Backbone interact. energy: -1.362 local terms energy: -582.445871 where: bonds (distance) C4'-P energy: -109.280 bonds (distance) P-C4' energy: -120.163 flat angles C4'-P-C4' energy: -122.470 flat angles P-C4'-P energy: -85.408 tors. eta vs tors. theta energy: -145.124 Dist. restrs. and SS energy: 10.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1856.865129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.865129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.084232 (E_RNA) where: Base-Base interactions energy: -1328.459 where: short stacking energy: -573.327 Base-Backbone interact. energy: -2.469 local terms energy: -531.155501 where: bonds (distance) C4'-P energy: -102.202 bonds (distance) P-C4' energy: -94.461 flat angles C4'-P-C4' energy: -104.837 flat angles P-C4'-P energy: -72.752 tors. eta vs tors. theta energy: -156.904 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1722.402078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.402078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.844937 (E_RNA) where: Base-Base interactions energy: -1240.739 where: short stacking energy: -520.393 Base-Backbone interact. energy: -1.270 local terms energy: -491.835529 where: bonds (distance) C4'-P energy: -95.170 bonds (distance) P-C4' energy: -93.503 flat angles C4'-P-C4' energy: -107.254 flat angles P-C4'-P energy: -57.510 tors. eta vs tors. theta energy: -138.398 Dist. restrs. and SS energy: 11.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1653.221830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.221830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.775538 (E_RNA) where: Base-Base interactions energy: -1157.736 where: short stacking energy: -476.969 Base-Backbone interact. energy: 2.429 local terms energy: -511.467954 where: bonds (distance) C4'-P energy: -105.679 bonds (distance) P-C4' energy: -105.922 flat angles C4'-P-C4' energy: -108.052 flat angles P-C4'-P energy: -77.058 tors. eta vs tors. theta energy: -114.757 Dist. restrs. and SS energy: 13.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1671.303331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.303331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.832204 (E_RNA) where: Base-Base interactions energy: -1217.895 where: short stacking energy: -495.830 Base-Backbone interact. energy: -2.727 local terms energy: -458.210053 where: bonds (distance) C4'-P energy: -87.784 bonds (distance) P-C4' energy: -93.061 flat angles C4'-P-C4' energy: -111.275 flat angles P-C4'-P energy: -50.907 tors. eta vs tors. theta energy: -115.183 Dist. restrs. and SS energy: 7.529 (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: 73 Temperature: 1.300000 Total energy: -1438.687450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.687450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.227745 (E_RNA) where: Base-Base interactions energy: -1053.339 where: short stacking energy: -428.143 Base-Backbone interact. energy: -1.122 local terms energy: -407.766400 where: bonds (distance) C4'-P energy: -78.949 bonds (distance) P-C4' energy: -90.585 flat angles C4'-P-C4' energy: -89.244 flat angles P-C4'-P energy: -64.816 tors. eta vs tors. theta energy: -84.172 Dist. restrs. and SS energy: 23.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1357.781896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.781896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.696897 (E_RNA) where: Base-Base interactions energy: -977.902 where: short stacking energy: -388.650 Base-Backbone interact. energy: 0.662 local terms energy: -397.457453 where: bonds (distance) C4'-P energy: -80.077 bonds (distance) P-C4' energy: -97.355 flat angles C4'-P-C4' energy: -80.444 flat angles P-C4'-P energy: -55.334 tors. eta vs tors. theta energy: -84.248 Dist. restrs. and SS energy: 16.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2092.759106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.759106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.989636 (E_RNA) where: Base-Base interactions energy: -1492.657 where: short stacking energy: -644.324 Base-Backbone interact. energy: -0.076 local terms energy: -607.257334 where: bonds (distance) C4'-P energy: -106.741 bonds (distance) P-C4' energy: -119.690 flat angles C4'-P-C4' energy: -125.739 flat angles P-C4'-P energy: -80.430 tors. eta vs tors. theta energy: -174.657 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: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2038.634800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.634800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.425651 (E_RNA) where: Base-Base interactions energy: -1466.541 where: short stacking energy: -611.256 Base-Backbone interact. energy: -1.981 local terms energy: -581.903644 where: bonds (distance) C4'-P energy: -113.947 bonds (distance) P-C4' energy: -107.774 flat angles C4'-P-C4' energy: -120.950 flat angles P-C4'-P energy: -81.925 tors. eta vs tors. theta energy: -157.308 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1972.942345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.942345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.251012 (E_RNA) where: Base-Base interactions energy: -1384.577 where: short stacking energy: -584.488 Base-Backbone interact. energy: -1.741 local terms energy: -590.932648 where: bonds (distance) C4'-P energy: -119.793 bonds (distance) P-C4' energy: -105.008 flat angles C4'-P-C4' energy: -123.437 flat angles P-C4'-P energy: -89.977 tors. eta vs tors. theta energy: -152.717 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1892.102667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.102667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.994921 (E_RNA) where: Base-Base interactions energy: -1359.542 where: short stacking energy: -583.671 Base-Backbone interact. energy: -3.152 local terms energy: -541.301018 where: bonds (distance) C4'-P energy: -122.521 bonds (distance) P-C4' energy: -98.757 flat angles C4'-P-C4' energy: -117.210 flat angles P-C4'-P energy: -61.427 tors. eta vs tors. theta energy: -141.386 Dist. restrs. and SS energy: 11.892 (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: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1839.653888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.653888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.076350 (E_RNA) where: Base-Base interactions energy: -1328.516 where: short stacking energy: -542.561 Base-Backbone interact. energy: -3.327 local terms energy: -515.232677 where: bonds (distance) C4'-P energy: -86.234 bonds (distance) P-C4' energy: -114.073 flat angles C4'-P-C4' energy: -107.235 flat angles P-C4'-P energy: -73.100 tors. eta vs tors. theta energy: -134.590 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1778.047687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.047687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.632672 (E_RNA) where: Base-Base interactions energy: -1288.211 where: short stacking energy: -561.677 Base-Backbone interact. energy: -1.464 local terms energy: -494.958011 where: bonds (distance) C4'-P energy: -90.757 bonds (distance) P-C4' energy: -83.656 flat angles C4'-P-C4' energy: -107.320 flat angles P-C4'-P energy: -74.462 tors. eta vs tors. theta energy: -138.762 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1700.426144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.426144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.552745 (E_RNA) where: Base-Base interactions energy: -1207.751 where: short stacking energy: -506.843 Base-Backbone interact. energy: -1.749 local terms energy: -503.053550 where: bonds (distance) C4'-P energy: -87.957 bonds (distance) P-C4' energy: -105.013 flat angles C4'-P-C4' energy: -100.250 flat angles P-C4'-P energy: -78.042 tors. eta vs tors. theta energy: -131.792 Dist. restrs. and SS energy: 12.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1650.234109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.234109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.025211 (E_RNA) where: Base-Base interactions energy: -1201.446 where: short stacking energy: -501.036 Base-Backbone interact. energy: 4.467 local terms energy: -460.045570 where: bonds (distance) C4'-P energy: -84.934 bonds (distance) P-C4' energy: -92.439 flat angles C4'-P-C4' energy: -106.837 flat angles P-C4'-P energy: -61.711 tors. eta vs tors. theta energy: -114.125 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1501.830070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.830070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.879938 (E_RNA) where: Base-Base interactions energy: -1093.101 where: short stacking energy: -450.595 Base-Backbone interact. energy: 0.445 local terms energy: -426.224152 where: bonds (distance) C4'-P energy: -82.859 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -102.978 flat angles P-C4'-P energy: -74.697 tors. eta vs tors. theta energy: -112.511 Dist. restrs. and SS energy: 17.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1391.537941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.537941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.938670 (E_RNA) where: Base-Base interactions energy: -1019.684 where: short stacking energy: -411.723 Base-Backbone interact. energy: 4.071 local terms energy: -392.325622 where: bonds (distance) C4'-P energy: -70.131 bonds (distance) P-C4' energy: -73.851 flat angles C4'-P-C4' energy: -98.392 flat angles P-C4'-P energy: -53.947 tors. eta vs tors. theta energy: -96.005 Dist. restrs. and SS energy: 16.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2119.147503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.147503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.809951 (E_RNA) where: Base-Base interactions energy: -1490.597 where: short stacking energy: -627.748 Base-Backbone interact. energy: -3.430 local terms energy: -631.782387 where: bonds (distance) C4'-P energy: -119.555 bonds (distance) P-C4' energy: -119.428 flat angles C4'-P-C4' energy: -128.346 flat angles P-C4'-P energy: -90.600 tors. eta vs tors. theta energy: -173.853 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2047.273476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.273476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.703182 (E_RNA) where: Base-Base interactions energy: -1475.592 where: short stacking energy: -616.548 Base-Backbone interact. energy: -3.045 local terms energy: -580.065821 where: bonds (distance) C4'-P energy: -105.082 bonds (distance) P-C4' energy: -111.460 flat angles C4'-P-C4' energy: -115.296 flat angles P-C4'-P energy: -80.116 tors. eta vs tors. theta energy: -168.111 Dist. restrs. and SS energy: 11.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1966.979752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.979752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.271616 (E_RNA) where: Base-Base interactions energy: -1422.470 where: short stacking energy: -599.039 Base-Backbone interact. energy: -0.906 local terms energy: -550.895994 where: bonds (distance) C4'-P energy: -100.230 bonds (distance) P-C4' energy: -101.305 flat angles C4'-P-C4' energy: -122.082 flat angles P-C4'-P energy: -85.174 tors. eta vs tors. theta energy: -142.106 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1933.987400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.987400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.024747 (E_RNA) where: Base-Base interactions energy: -1388.434 where: short stacking energy: -585.608 Base-Backbone interact. energy: -2.176 local terms energy: -548.414309 where: bonds (distance) C4'-P energy: -91.546 bonds (distance) P-C4' energy: -93.923 flat angles C4'-P-C4' energy: -123.800 flat angles P-C4'-P energy: -79.960 tors. eta vs tors. theta energy: -159.186 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1846.993904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.993904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.139337 (E_RNA) where: Base-Base interactions energy: -1336.719 where: short stacking energy: -576.414 Base-Backbone interact. energy: -0.789 local terms energy: -520.631728 where: bonds (distance) C4'-P energy: -82.997 bonds (distance) P-C4' energy: -95.619 flat angles C4'-P-C4' energy: -112.893 flat angles P-C4'-P energy: -85.371 tors. eta vs tors. theta energy: -143.751 Dist. restrs. and SS energy: 11.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1707.228435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.228435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.592706 (E_RNA) where: Base-Base interactions energy: -1198.038 where: short stacking energy: -492.837 Base-Backbone interact. energy: -1.286 local terms energy: -516.269138 where: bonds (distance) C4'-P energy: -110.724 bonds (distance) P-C4' energy: -97.982 flat angles C4'-P-C4' energy: -108.234 flat angles P-C4'-P energy: -66.026 tors. eta vs tors. theta energy: -133.304 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1719.483616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.483616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.760803 (E_RNA) where: Base-Base interactions energy: -1241.359 where: short stacking energy: -529.402 Base-Backbone interact. energy: -0.900 local terms energy: -486.502012 where: bonds (distance) C4'-P energy: -90.109 bonds (distance) P-C4' energy: -94.757 flat angles C4'-P-C4' energy: -108.677 flat angles P-C4'-P energy: -61.797 tors. eta vs tors. theta energy: -131.162 Dist. restrs. and SS energy: 9.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1621.744321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.744321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.884089 (E_RNA) where: Base-Base interactions energy: -1149.434 where: short stacking energy: -455.480 Base-Backbone interact. energy: -1.036 local terms energy: -480.413911 where: bonds (distance) C4'-P energy: -92.222 bonds (distance) P-C4' energy: -102.058 flat angles C4'-P-C4' energy: -107.927 flat angles P-C4'-P energy: -65.895 tors. eta vs tors. theta energy: -112.312 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1487.314872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.314872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.030228 (E_RNA) where: Base-Base interactions energy: -1094.241 where: short stacking energy: -469.363 Base-Backbone interact. energy: -1.412 local terms energy: -408.377177 where: bonds (distance) C4'-P energy: -75.424 bonds (distance) P-C4' energy: -77.833 flat angles C4'-P-C4' energy: -90.698 flat angles P-C4'-P energy: -59.967 tors. eta vs tors. theta energy: -104.456 Dist. restrs. and SS energy: 16.715 (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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1347.283821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.283821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.828594 (E_RNA) where: Base-Base interactions energy: -955.853 where: short stacking energy: -398.622 Base-Backbone interact. energy: -3.442 local terms energy: -421.532984 where: bonds (distance) C4'-P energy: -83.118 bonds (distance) P-C4' energy: -94.576 flat angles C4'-P-C4' energy: -99.371 flat angles P-C4'-P energy: -61.238 tors. eta vs tors. theta energy: -83.230 Dist. restrs. and SS energy: 33.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2094.563102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.563102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.370684 (E_RNA) where: Base-Base interactions energy: -1487.802 where: short stacking energy: -595.865 Base-Backbone interact. energy: -1.863 local terms energy: -609.705990 where: bonds (distance) C4'-P energy: -117.652 bonds (distance) P-C4' energy: -122.145 flat angles C4'-P-C4' energy: -122.534 flat angles P-C4'-P energy: -74.383 tors. eta vs tors. theta energy: -172.992 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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2072.008266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.008266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.055873 (E_RNA) where: Base-Base interactions energy: -1486.176 where: short stacking energy: -607.115 Base-Backbone interact. energy: -1.091 local terms energy: -592.788214 where: bonds (distance) C4'-P energy: -107.577 bonds (distance) P-C4' energy: -111.898 flat angles C4'-P-C4' energy: -111.879 flat angles P-C4'-P energy: -94.378 tors. eta vs tors. theta energy: -167.056 Dist. restrs. and SS energy: 8.048 (S_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: 76 Temperature: 1.000000 Total energy: -1969.389010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.389010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.136341 (E_RNA) where: Base-Base interactions energy: -1411.913 where: short stacking energy: -583.864 Base-Backbone interact. energy: -0.769 local terms energy: -562.454366 where: bonds (distance) C4'-P energy: -108.976 bonds (distance) P-C4' energy: -95.554 flat angles C4'-P-C4' energy: -125.983 flat angles P-C4'-P energy: -83.700 tors. eta vs tors. theta energy: -148.242 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1904.447542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.447542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.362513 (E_RNA) where: Base-Base interactions energy: -1379.542 where: short stacking energy: -573.092 Base-Backbone interact. energy: 2.726 local terms energy: -535.546960 where: bonds (distance) C4'-P energy: -93.299 bonds (distance) P-C4' energy: -113.081 flat angles C4'-P-C4' energy: -107.896 flat angles P-C4'-P energy: -67.338 tors. eta vs tors. theta energy: -153.933 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1858.647316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.647316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.522813 (E_RNA) where: Base-Base interactions energy: -1328.922 where: short stacking energy: -534.870 Base-Backbone interact. energy: 0.172 local terms energy: -537.772611 where: bonds (distance) C4'-P energy: -114.790 bonds (distance) P-C4' energy: -97.045 flat angles C4'-P-C4' energy: -121.561 flat angles P-C4'-P energy: -64.206 tors. eta vs tors. theta energy: -140.170 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: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1747.512192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.512192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.467159 (E_RNA) where: Base-Base interactions energy: -1249.985 where: short stacking energy: -519.502 Base-Backbone interact. energy: -2.295 local terms energy: -505.186651 where: bonds (distance) C4'-P energy: -84.362 bonds (distance) P-C4' energy: -112.388 flat angles C4'-P-C4' energy: -98.982 flat angles P-C4'-P energy: -72.644 tors. eta vs tors. theta energy: -136.811 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1675.223093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.223093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.570041 (E_RNA) where: Base-Base interactions energy: -1201.789 where: short stacking energy: -500.443 Base-Backbone interact. energy: -5.751 local terms energy: -485.030358 where: bonds (distance) C4'-P energy: -93.889 bonds (distance) P-C4' energy: -80.235 flat angles C4'-P-C4' energy: -106.382 flat angles P-C4'-P energy: -84.941 tors. eta vs tors. theta energy: -119.583 Dist. restrs. and SS energy: 17.347 (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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1691.539133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.539133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.464001 (E_RNA) where: Base-Base interactions energy: -1210.812 where: short stacking energy: -506.557 Base-Backbone interact. energy: -1.455 local terms energy: -487.196135 where: bonds (distance) C4'-P energy: -91.642 bonds (distance) P-C4' energy: -91.249 flat angles C4'-P-C4' energy: -106.446 flat angles P-C4'-P energy: -65.253 tors. eta vs tors. theta energy: -132.606 Dist. restrs. and SS energy: 7.925 (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: 76 Temperature: 1.300000 Total energy: -1534.884661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.884661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.513929 (E_RNA) where: Base-Base interactions energy: -1098.896 where: short stacking energy: -442.201 Base-Backbone interact. energy: -3.002 local terms energy: -449.616617 where: bonds (distance) C4'-P energy: -88.266 bonds (distance) P-C4' energy: -86.960 flat angles C4'-P-C4' energy: -104.674 flat angles P-C4'-P energy: -59.964 tors. eta vs tors. theta energy: -109.754 Dist. restrs. and SS energy: 16.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1306.917276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.917276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.553783 (E_RNA) where: Base-Base interactions energy: -961.027 where: short stacking energy: -396.892 Base-Backbone interact. energy: 6.690 local terms energy: -381.216212 where: bonds (distance) C4'-P energy: -66.678 bonds (distance) P-C4' energy: -103.524 flat angles C4'-P-C4' energy: -90.929 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -73.051 Dist. restrs. and SS energy: 28.637 (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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2102.259425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.259425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.258167 (E_RNA) where: Base-Base interactions energy: -1500.408 where: short stacking energy: -612.787 Base-Backbone interact. energy: -2.205 local terms energy: -606.645648 where: bonds (distance) C4'-P energy: -112.781 bonds (distance) P-C4' energy: -108.062 flat angles C4'-P-C4' energy: -130.109 flat angles P-C4'-P energy: -87.162 tors. eta vs tors. theta energy: -168.532 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2063.763929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.763929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.060975 (E_RNA) where: Base-Base interactions energy: -1514.053 where: short stacking energy: -615.852 Base-Backbone interact. energy: -2.642 local terms energy: -557.365896 where: bonds (distance) C4'-P energy: -85.694 bonds (distance) P-C4' energy: -110.725 flat angles C4'-P-C4' energy: -126.540 flat angles P-C4'-P energy: -69.552 tors. eta vs tors. theta energy: -164.855 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1963.841371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.841371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.199670 (E_RNA) where: Base-Base interactions energy: -1397.928 where: short stacking energy: -572.613 Base-Backbone interact. energy: -0.216 local terms energy: -572.056402 where: bonds (distance) C4'-P energy: -108.269 bonds (distance) P-C4' energy: -114.284 flat angles C4'-P-C4' energy: -131.633 flat angles P-C4'-P energy: -78.481 tors. eta vs tors. theta energy: -139.389 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1911.323949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.323949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.992478 (E_RNA) where: Base-Base interactions energy: -1380.751 where: short stacking energy: -572.937 Base-Backbone interact. energy: -1.477 local terms energy: -535.763928 where: bonds (distance) C4'-P energy: -95.638 bonds (distance) P-C4' energy: -110.738 flat angles C4'-P-C4' energy: -111.175 flat angles P-C4'-P energy: -77.071 tors. eta vs tors. theta energy: -141.143 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1828.318196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.318196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.792709 (E_RNA) where: Base-Base interactions energy: -1313.174 where: short stacking energy: -557.332 Base-Backbone interact. energy: -0.089 local terms energy: -522.529951 where: bonds (distance) C4'-P energy: -86.768 bonds (distance) P-C4' energy: -100.273 flat angles C4'-P-C4' energy: -118.045 flat angles P-C4'-P energy: -74.752 tors. eta vs tors. theta energy: -142.692 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: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1795.052317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.052317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.813812 (E_RNA) where: Base-Base interactions energy: -1271.818 where: short stacking energy: -544.594 Base-Backbone interact. energy: -2.449 local terms energy: -530.546940 where: bonds (distance) C4'-P energy: -100.358 bonds (distance) P-C4' energy: -107.656 flat angles C4'-P-C4' energy: -112.144 flat angles P-C4'-P energy: -68.428 tors. eta vs tors. theta energy: -141.960 Dist. restrs. and SS energy: 9.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1702.597973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.597973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.435603 (E_RNA) where: Base-Base interactions energy: -1209.960 where: short stacking energy: -501.328 Base-Backbone interact. energy: -0.673 local terms energy: -502.803442 where: bonds (distance) C4'-P energy: -103.778 bonds (distance) P-C4' energy: -94.820 flat angles C4'-P-C4' energy: -114.023 flat angles P-C4'-P energy: -65.722 tors. eta vs tors. theta energy: -124.461 Dist. restrs. and SS energy: 10.838 (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: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1657.282549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.282549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.300419 (E_RNA) where: Base-Base interactions energy: -1217.043 where: short stacking energy: -505.257 Base-Backbone interact. energy: -4.086 local terms energy: -449.171360 where: bonds (distance) C4'-P energy: -87.900 bonds (distance) P-C4' energy: -87.365 flat angles C4'-P-C4' energy: -99.774 flat angles P-C4'-P energy: -51.396 tors. eta vs tors. theta energy: -122.737 Dist. restrs. and SS energy: 13.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1516.727424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.727424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.604860 (E_RNA) where: Base-Base interactions energy: -1071.665 where: short stacking energy: -435.933 Base-Backbone interact. energy: -3.241 local terms energy: -454.698937 where: bonds (distance) C4'-P energy: -88.084 bonds (distance) P-C4' energy: -100.435 flat angles C4'-P-C4' energy: -93.044 flat angles P-C4'-P energy: -71.902 tors. eta vs tors. theta energy: -101.234 Dist. restrs. and SS energy: 12.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1283.121058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.121058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.456556 (E_RNA) where: Base-Base interactions energy: -920.385 where: short stacking energy: -371.074 Base-Backbone interact. energy: 7.621 local terms energy: -385.692186 where: bonds (distance) C4'-P energy: -89.147 bonds (distance) P-C4' energy: -80.173 flat angles C4'-P-C4' energy: -90.875 flat angles P-C4'-P energy: -58.471 tors. eta vs tors. theta energy: -67.025 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: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2111.433986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.433986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.603400 (E_RNA) where: Base-Base interactions energy: -1525.969 where: short stacking energy: -615.906 Base-Backbone interact. energy: -4.378 local terms energy: -584.255787 where: bonds (distance) C4'-P energy: -110.443 bonds (distance) P-C4' energy: -112.100 flat angles C4'-P-C4' energy: -131.403 flat angles P-C4'-P energy: -64.441 tors. eta vs tors. theta energy: -165.869 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: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2046.105918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.105918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.900813 (E_RNA) where: Base-Base interactions energy: -1452.240 where: short stacking energy: -594.450 Base-Backbone interact. energy: -3.812 local terms energy: -598.848896 where: bonds (distance) C4'-P energy: -114.215 bonds (distance) P-C4' energy: -120.062 flat angles C4'-P-C4' energy: -126.537 flat angles P-C4'-P energy: -79.032 tors. eta vs tors. theta energy: -159.002 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: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2005.211773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.211773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.974525 (E_RNA) where: Base-Base interactions energy: -1439.524 where: short stacking energy: -618.980 Base-Backbone interact. energy: 1.609 local terms energy: -571.059632 where: bonds (distance) C4'-P energy: -86.608 bonds (distance) P-C4' energy: -109.305 flat angles C4'-P-C4' energy: -129.809 flat angles P-C4'-P energy: -83.751 tors. eta vs tors. theta energy: -161.587 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1923.837074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.837074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.443882 (E_RNA) where: Base-Base interactions energy: -1378.314 where: short stacking energy: -585.929 Base-Backbone interact. energy: -0.180 local terms energy: -552.949746 where: bonds (distance) C4'-P energy: -113.762 bonds (distance) P-C4' energy: -86.920 flat angles C4'-P-C4' energy: -121.703 flat angles P-C4'-P energy: -81.506 tors. eta vs tors. theta energy: -149.058 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1898.258920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.258920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.151208 (E_RNA) where: Base-Base interactions energy: -1370.395 where: short stacking energy: -591.192 Base-Backbone interact. energy: 3.007 local terms energy: -537.763242 where: bonds (distance) C4'-P energy: -102.904 bonds (distance) P-C4' energy: -100.503 flat angles C4'-P-C4' energy: -114.665 flat angles P-C4'-P energy: -65.725 tors. eta vs tors. theta energy: -153.967 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1797.957059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.957059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.988499 (E_RNA) where: Base-Base interactions energy: -1320.012 where: short stacking energy: -574.877 Base-Backbone interact. energy: 0.686 local terms energy: -489.662600 where: bonds (distance) C4'-P energy: -82.677 bonds (distance) P-C4' energy: -92.468 flat angles C4'-P-C4' energy: -107.874 flat angles P-C4'-P energy: -73.243 tors. eta vs tors. theta energy: -133.401 Dist. restrs. and SS energy: 11.031 (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: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1704.339385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.339385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.790822 (E_RNA) where: Base-Base interactions energy: -1241.835 where: short stacking energy: -520.180 Base-Backbone interact. energy: -3.399 local terms energy: -468.556966 where: bonds (distance) C4'-P energy: -80.621 bonds (distance) P-C4' energy: -88.874 flat angles C4'-P-C4' energy: -111.325 flat angles P-C4'-P energy: -68.789 tors. eta vs tors. theta energy: -118.947 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1654.809026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.809026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.462544 (E_RNA) where: Base-Base interactions energy: -1190.348 where: short stacking energy: -496.179 Base-Backbone interact. energy: 0.514 local terms energy: -474.628673 where: bonds (distance) C4'-P energy: -100.537 bonds (distance) P-C4' energy: -95.930 flat angles C4'-P-C4' energy: -99.954 flat angles P-C4'-P energy: -61.431 tors. eta vs tors. theta energy: -116.778 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1453.097252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.097252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.543826 (E_RNA) where: Base-Base interactions energy: -1022.750 where: short stacking energy: -424.848 Base-Backbone interact. energy: 0.499 local terms energy: -452.293235 where: bonds (distance) C4'-P energy: -82.634 bonds (distance) P-C4' energy: -101.380 flat angles C4'-P-C4' energy: -90.396 flat angles P-C4'-P energy: -72.583 tors. eta vs tors. theta energy: -105.300 Dist. restrs. and SS energy: 21.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1313.252205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.252205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.757675 (E_RNA) where: Base-Base interactions energy: -925.313 where: short stacking energy: -377.212 Base-Backbone interact. energy: -0.818 local terms energy: -404.627193 where: bonds (distance) C4'-P energy: -100.035 bonds (distance) P-C4' energy: -104.369 flat angles C4'-P-C4' energy: -76.729 flat angles P-C4'-P energy: -59.573 tors. eta vs tors. theta energy: -63.921 Dist. restrs. and SS energy: 17.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2121.155412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.155412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.665756 (E_RNA) where: Base-Base interactions energy: -1523.024 where: short stacking energy: -641.670 Base-Backbone interact. energy: -0.720 local terms energy: -601.921946 where: bonds (distance) C4'-P energy: -107.947 bonds (distance) P-C4' energy: -121.268 flat angles C4'-P-C4' energy: -133.310 flat angles P-C4'-P energy: -74.767 tors. eta vs tors. theta energy: -164.630 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2072.912546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.912546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.992523 (E_RNA) where: Base-Base interactions energy: -1490.109 where: short stacking energy: -608.501 Base-Backbone interact. energy: -1.353 local terms energy: -592.530048 where: bonds (distance) C4'-P energy: -111.971 bonds (distance) P-C4' energy: -110.132 flat angles C4'-P-C4' energy: -129.080 flat angles P-C4'-P energy: -73.670 tors. eta vs tors. theta energy: -167.678 Dist. restrs. and SS energy: 11.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1939.680725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.680725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.715554 (E_RNA) where: Base-Base interactions energy: -1411.029 where: short stacking energy: -580.398 Base-Backbone interact. energy: -2.578 local terms energy: -531.109067 where: bonds (distance) C4'-P energy: -113.439 bonds (distance) P-C4' energy: -99.848 flat angles C4'-P-C4' energy: -109.841 flat angles P-C4'-P energy: -75.059 tors. eta vs tors. theta energy: -132.922 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: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1956.582189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.582189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.457479 (E_RNA) where: Base-Base interactions energy: -1406.425 where: short stacking energy: -575.261 Base-Backbone interact. energy: -2.597 local terms energy: -554.435500 where: bonds (distance) C4'-P energy: -82.446 bonds (distance) P-C4' energy: -105.905 flat angles C4'-P-C4' energy: -123.268 flat angles P-C4'-P energy: -81.446 tors. eta vs tors. theta energy: -161.371 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: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1839.342364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.342364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.377314 (E_RNA) where: Base-Base interactions energy: -1329.224 where: short stacking energy: -551.640 Base-Backbone interact. energy: -4.761 local terms energy: -517.391932 where: bonds (distance) C4'-P energy: -98.808 bonds (distance) P-C4' energy: -95.241 flat angles C4'-P-C4' energy: -110.824 flat angles P-C4'-P energy: -69.433 tors. eta vs tors. theta energy: -143.086 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: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1717.304898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.304898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.093512 (E_RNA) where: Base-Base interactions energy: -1237.296 where: short stacking energy: -504.184 Base-Backbone interact. energy: -2.118 local terms energy: -489.679444 where: bonds (distance) C4'-P energy: -93.171 bonds (distance) P-C4' energy: -95.969 flat angles C4'-P-C4' energy: -106.688 flat angles P-C4'-P energy: -68.487 tors. eta vs tors. theta energy: -125.365 Dist. restrs. and SS energy: 11.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1750.779134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.779134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.392782 (E_RNA) where: Base-Base interactions energy: -1262.165 where: short stacking energy: -527.303 Base-Backbone interact. energy: 1.551 local terms energy: -497.778938 where: bonds (distance) C4'-P energy: -82.712 bonds (distance) P-C4' energy: -88.685 flat angles C4'-P-C4' energy: -117.076 flat angles P-C4'-P energy: -67.954 tors. eta vs tors. theta energy: -141.352 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1623.036145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.036145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.676402 (E_RNA) where: Base-Base interactions energy: -1187.559 where: short stacking energy: -482.326 Base-Backbone interact. energy: -1.689 local terms energy: -441.428321 where: bonds (distance) C4'-P energy: -68.637 bonds (distance) P-C4' energy: -101.919 flat angles C4'-P-C4' energy: -90.263 flat angles P-C4'-P energy: -74.297 tors. eta vs tors. theta energy: -106.313 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: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1457.228201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.228201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.304315 (E_RNA) where: Base-Base interactions energy: -1045.787 where: short stacking energy: -443.423 Base-Backbone interact. energy: 4.583 local terms energy: -434.099910 where: bonds (distance) C4'-P energy: -77.149 bonds (distance) P-C4' energy: -91.974 flat angles C4'-P-C4' energy: -108.425 flat angles P-C4'-P energy: -65.719 tors. eta vs tors. theta energy: -90.833 Dist. restrs. and SS energy: 18.076 (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: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1388.403916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.403916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.540463 (E_RNA) where: Base-Base interactions energy: -1030.034 where: short stacking energy: -407.980 Base-Backbone interact. energy: 1.000 local terms energy: -369.506522 where: bonds (distance) C4'-P energy: -71.417 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -90.897 flat angles P-C4'-P energy: -64.520 tors. eta vs tors. theta energy: -87.016 Dist. restrs. and SS energy: 10.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2123.999138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.999138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.536444 (E_RNA) where: Base-Base interactions energy: -1538.655 where: short stacking energy: -632.112 Base-Backbone interact. energy: -0.169 local terms energy: -590.712321 where: bonds (distance) C4'-P energy: -100.760 bonds (distance) P-C4' energy: -114.539 flat angles C4'-P-C4' energy: -123.928 flat angles P-C4'-P energy: -81.033 tors. eta vs tors. theta energy: -170.452 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2071.290049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.290049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.667293 (E_RNA) where: Base-Base interactions energy: -1487.005 where: short stacking energy: -614.717 Base-Backbone interact. energy: -1.666 local terms energy: -592.995966 where: bonds (distance) C4'-P energy: -106.764 bonds (distance) P-C4' energy: -98.451 flat angles C4'-P-C4' energy: -134.043 flat angles P-C4'-P energy: -82.120 tors. eta vs tors. theta energy: -171.617 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: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2026.128548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.128548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.133533 (E_RNA) where: Base-Base interactions energy: -1456.737 where: short stacking energy: -599.368 Base-Backbone interact. energy: -2.195 local terms energy: -574.201695 where: bonds (distance) C4'-P energy: -97.954 bonds (distance) P-C4' energy: -115.622 flat angles C4'-P-C4' energy: -123.917 flat angles P-C4'-P energy: -80.481 tors. eta vs tors. theta energy: -156.227 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: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1891.208840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.208840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.888934 (E_RNA) where: Base-Base interactions energy: -1375.540 where: short stacking energy: -552.842 Base-Backbone interact. energy: -1.634 local terms energy: -516.714941 where: bonds (distance) C4'-P energy: -88.564 bonds (distance) P-C4' energy: -98.542 flat angles C4'-P-C4' energy: -114.757 flat angles P-C4'-P energy: -76.413 tors. eta vs tors. theta energy: -138.440 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1843.861640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.861640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.032326 (E_RNA) where: Base-Base interactions energy: -1339.800 where: short stacking energy: -559.173 Base-Backbone interact. energy: -1.882 local terms energy: -520.350753 where: bonds (distance) C4'-P energy: -117.193 bonds (distance) P-C4' energy: -85.409 flat angles C4'-P-C4' energy: -102.976 flat angles P-C4'-P energy: -79.712 tors. eta vs tors. theta energy: -135.060 Dist. restrs. and SS energy: 18.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1751.069194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.069194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.193330 (E_RNA) where: Base-Base interactions energy: -1251.842 where: short stacking energy: -531.088 Base-Backbone interact. energy: -1.650 local terms energy: -505.701972 where: bonds (distance) C4'-P energy: -81.603 bonds (distance) P-C4' energy: -92.918 flat angles C4'-P-C4' energy: -125.339 flat angles P-C4'-P energy: -68.641 tors. eta vs tors. theta energy: -137.201 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1756.079424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.079424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.986466 (E_RNA) where: Base-Base interactions energy: -1269.882 where: short stacking energy: -527.579 Base-Backbone interact. energy: -0.712 local terms energy: -498.392622 where: bonds (distance) C4'-P energy: -90.530 bonds (distance) P-C4' energy: -107.090 flat angles C4'-P-C4' energy: -107.907 flat angles P-C4'-P energy: -46.326 tors. eta vs tors. theta energy: -146.540 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1668.268983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.268983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.323664 (E_RNA) where: Base-Base interactions energy: -1185.078 where: short stacking energy: -487.523 Base-Backbone interact. energy: 0.981 local terms energy: -493.225968 where: bonds (distance) C4'-P energy: -97.192 bonds (distance) P-C4' energy: -96.830 flat angles C4'-P-C4' energy: -92.054 flat angles P-C4'-P energy: -77.733 tors. eta vs tors. theta energy: -129.418 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1444.330017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.330017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.623106 (E_RNA) where: Base-Base interactions energy: -1027.201 where: short stacking energy: -423.583 Base-Backbone interact. energy: -2.455 local terms energy: -426.967158 where: bonds (distance) C4'-P energy: -90.501 bonds (distance) P-C4' energy: -79.417 flat angles C4'-P-C4' energy: -101.903 flat angles P-C4'-P energy: -58.858 tors. eta vs tors. theta energy: -96.288 Dist. restrs. and SS energy: 12.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1413.412176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.412176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.542344 (E_RNA) where: Base-Base interactions energy: -1000.346 where: short stacking energy: -415.606 Base-Backbone interact. energy: 1.431 local terms energy: -430.627537 where: bonds (distance) C4'-P energy: -82.985 bonds (distance) P-C4' energy: -80.314 flat angles C4'-P-C4' energy: -106.267 flat angles P-C4'-P energy: -60.098 tors. eta vs tors. theta energy: -100.964 Dist. restrs. and SS energy: 16.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2136.640600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.640600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.938041 (E_RNA) where: Base-Base interactions energy: -1545.455 where: short stacking energy: -642.735 Base-Backbone interact. energy: 0.013 local terms energy: -597.496783 where: bonds (distance) C4'-P energy: -104.977 bonds (distance) P-C4' energy: -111.073 flat angles C4'-P-C4' energy: -125.692 flat angles P-C4'-P energy: -79.234 tors. eta vs tors. theta energy: -176.520 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2052.103462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.103462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.563395 (E_RNA) where: Base-Base interactions energy: -1453.782 where: short stacking energy: -617.099 Base-Backbone interact. energy: -3.579 local terms energy: -603.201687 where: bonds (distance) C4'-P energy: -108.039 bonds (distance) P-C4' energy: -120.428 flat angles C4'-P-C4' energy: -132.064 flat angles P-C4'-P energy: -75.269 tors. eta vs tors. theta energy: -167.401 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2027.952735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.952735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.862260 (E_RNA) where: Base-Base interactions energy: -1479.136 where: short stacking energy: -616.689 Base-Backbone interact. energy: -0.370 local terms energy: -558.356889 where: bonds (distance) C4'-P energy: -108.301 bonds (distance) P-C4' energy: -94.380 flat angles C4'-P-C4' energy: -118.306 flat angles P-C4'-P energy: -83.334 tors. eta vs tors. theta energy: -154.037 Dist. restrs. and SS energy: 9.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1932.628457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.628457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.471559 (E_RNA) where: Base-Base interactions energy: -1401.912 where: short stacking energy: -568.152 Base-Backbone interact. energy: 0.022 local terms energy: -536.581660 where: bonds (distance) C4'-P energy: -105.073 bonds (distance) P-C4' energy: -107.187 flat angles C4'-P-C4' energy: -116.210 flat angles P-C4'-P energy: -76.770 tors. eta vs tors. theta energy: -131.342 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1829.008889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.008889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.233189 (E_RNA) where: Base-Base interactions energy: -1306.133 where: short stacking energy: -532.733 Base-Backbone interact. energy: -2.330 local terms energy: -531.770852 where: bonds (distance) C4'-P energy: -111.516 bonds (distance) P-C4' energy: -108.777 flat angles C4'-P-C4' energy: -105.292 flat angles P-C4'-P energy: -67.203 tors. eta vs tors. theta energy: -138.983 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: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1741.436719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.436719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.926051 (E_RNA) where: Base-Base interactions energy: -1224.620 where: short stacking energy: -521.780 Base-Backbone interact. energy: -1.254 local terms energy: -525.052464 where: bonds (distance) C4'-P energy: -99.333 bonds (distance) P-C4' energy: -88.456 flat angles C4'-P-C4' energy: -125.308 flat angles P-C4'-P energy: -66.181 tors. eta vs tors. theta energy: -145.774 Dist. restrs. and SS energy: 9.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1745.223583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.223583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.887671 (E_RNA) where: Base-Base interactions energy: -1229.583 where: short stacking energy: -497.806 Base-Backbone interact. energy: -3.491 local terms energy: -520.813803 where: bonds (distance) C4'-P energy: -99.865 bonds (distance) P-C4' energy: -98.741 flat angles C4'-P-C4' energy: -124.313 flat angles P-C4'-P energy: -70.062 tors. eta vs tors. theta energy: -127.833 Dist. restrs. and SS energy: 8.664 (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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1640.385287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.385287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.500503 (E_RNA) where: Base-Base interactions energy: -1177.165 where: short stacking energy: -501.065 Base-Backbone interact. energy: -1.813 local terms energy: -468.521887 where: bonds (distance) C4'-P energy: -76.231 bonds (distance) P-C4' energy: -108.184 flat angles C4'-P-C4' energy: -98.433 flat angles P-C4'-P energy: -59.927 tors. eta vs tors. theta energy: -125.748 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1438.627680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.627680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.195245 (E_RNA) where: Base-Base interactions energy: -1005.290 where: short stacking energy: -422.414 Base-Backbone interact. energy: -0.599 local terms energy: -446.305917 where: bonds (distance) C4'-P energy: -82.385 bonds (distance) P-C4' energy: -95.781 flat angles C4'-P-C4' energy: -103.222 flat angles P-C4'-P energy: -60.066 tors. eta vs tors. theta energy: -104.852 Dist. restrs. and SS energy: 13.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1372.590309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.590309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.077957 (E_RNA) where: Base-Base interactions energy: -957.845 where: short stacking energy: -386.878 Base-Backbone interact. energy: -1.727 local terms energy: -430.505966 where: bonds (distance) C4'-P energy: -93.965 bonds (distance) P-C4' energy: -108.558 flat angles C4'-P-C4' energy: -103.512 flat angles P-C4'-P energy: -49.582 tors. eta vs tors. theta energy: -74.890 Dist. restrs. and SS energy: 17.488 (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: 82 Temperature: 0.900000 Total energy: -2136.469573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.469573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.211129 (E_RNA) where: Base-Base interactions energy: -1546.822 where: short stacking energy: -629.074 Base-Backbone interact. energy: -1.743 local terms energy: -594.646161 where: bonds (distance) C4'-P energy: -115.134 bonds (distance) P-C4' energy: -111.445 flat angles C4'-P-C4' energy: -121.202 flat angles P-C4'-P energy: -83.705 tors. eta vs tors. theta energy: -163.161 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2050.267048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.267048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.046106 (E_RNA) where: Base-Base interactions energy: -1454.079 where: short stacking energy: -607.344 Base-Backbone interact. energy: -5.806 local terms energy: -596.160625 where: bonds (distance) C4'-P energy: -116.992 bonds (distance) P-C4' energy: -115.330 flat angles C4'-P-C4' energy: -115.664 flat angles P-C4'-P energy: -77.660 tors. eta vs tors. theta energy: -170.514 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2016.551569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.551569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.017382 (E_RNA) where: Base-Base interactions energy: -1446.807 where: short stacking energy: -615.000 Base-Backbone interact. energy: -4.876 local terms energy: -573.333880 where: bonds (distance) C4'-P energy: -99.778 bonds (distance) P-C4' energy: -108.653 flat angles C4'-P-C4' energy: -117.914 flat angles P-C4'-P energy: -84.532 tors. eta vs tors. theta energy: -162.456 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1928.558427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.558427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.875973 (E_RNA) where: Base-Base interactions energy: -1378.854 where: short stacking energy: -574.641 Base-Backbone interact. energy: -2.143 local terms energy: -551.878730 where: bonds (distance) C4'-P energy: -102.499 bonds (distance) P-C4' energy: -111.267 flat angles C4'-P-C4' energy: -124.176 flat angles P-C4'-P energy: -64.280 tors. eta vs tors. theta energy: -149.657 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1823.654626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.654626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.474931 (E_RNA) where: Base-Base interactions energy: -1318.061 where: short stacking energy: -561.669 Base-Backbone interact. energy: -0.422 local terms energy: -514.992120 where: bonds (distance) C4'-P energy: -98.897 bonds (distance) P-C4' energy: -81.532 flat angles C4'-P-C4' energy: -116.733 flat angles P-C4'-P energy: -75.963 tors. eta vs tors. theta energy: -141.867 Dist. restrs. and SS energy: 9.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1796.070833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.070833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.704768 (E_RNA) where: Base-Base interactions energy: -1273.757 where: short stacking energy: -521.049 Base-Backbone interact. energy: 0.393 local terms energy: -530.340986 where: bonds (distance) C4'-P energy: -88.544 bonds (distance) P-C4' energy: -111.323 flat angles C4'-P-C4' energy: -110.741 flat angles P-C4'-P energy: -75.271 tors. eta vs tors. theta energy: -144.462 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: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1764.202256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.202256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.211446 (E_RNA) where: Base-Base interactions energy: -1276.220 where: short stacking energy: -513.094 Base-Backbone interact. energy: -2.527 local terms energy: -495.464298 where: bonds (distance) C4'-P energy: -83.049 bonds (distance) P-C4' energy: -91.159 flat angles C4'-P-C4' energy: -115.948 flat angles P-C4'-P energy: -62.268 tors. eta vs tors. theta energy: -143.040 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: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1635.191486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.191486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.236891 (E_RNA) where: Base-Base interactions energy: -1180.331 where: short stacking energy: -476.767 Base-Backbone interact. energy: -2.964 local terms energy: -458.942678 where: bonds (distance) C4'-P energy: -92.393 bonds (distance) P-C4' energy: -97.516 flat angles C4'-P-C4' energy: -96.632 flat angles P-C4'-P energy: -66.128 tors. eta vs tors. theta energy: -106.274 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1466.075242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.075242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.435761 (E_RNA) where: Base-Base interactions energy: -1058.615 where: short stacking energy: -433.148 Base-Backbone interact. energy: -0.665 local terms energy: -423.156112 where: bonds (distance) C4'-P energy: -82.830 bonds (distance) P-C4' energy: -89.138 flat angles C4'-P-C4' energy: -99.217 flat angles P-C4'-P energy: -55.010 tors. eta vs tors. theta energy: -96.961 Dist. restrs. and SS energy: 16.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1348.865449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.865449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.189174 (E_RNA) where: Base-Base interactions energy: -958.906 where: short stacking energy: -409.947 Base-Backbone interact. energy: 1.192 local terms energy: -404.475044 where: bonds (distance) C4'-P energy: -79.678 bonds (distance) P-C4' energy: -95.060 flat angles C4'-P-C4' energy: -79.232 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -96.520 Dist. restrs. and SS energy: 13.324 (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: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2128.015047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.015047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.803772 (E_RNA) where: Base-Base interactions energy: -1522.350 where: short stacking energy: -652.111 Base-Backbone interact. energy: -3.087 local terms energy: -608.367351 where: bonds (distance) C4'-P energy: -109.347 bonds (distance) P-C4' energy: -109.772 flat angles C4'-P-C4' energy: -133.195 flat angles P-C4'-P energy: -91.918 tors. eta vs tors. theta energy: -164.135 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2057.437495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.437495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.576100 (E_RNA) where: Base-Base interactions energy: -1501.882 where: short stacking energy: -609.921 Base-Backbone interact. energy: -1.100 local terms energy: -562.593939 where: bonds (distance) C4'-P energy: -105.757 bonds (distance) P-C4' energy: -95.023 flat angles C4'-P-C4' energy: -127.496 flat angles P-C4'-P energy: -74.217 tors. eta vs tors. theta energy: -160.101 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2018.716706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.716706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.019754 (E_RNA) where: Base-Base interactions energy: -1439.724 where: short stacking energy: -588.343 Base-Backbone interact. energy: -0.140 local terms energy: -586.155162 where: bonds (distance) C4'-P energy: -105.121 bonds (distance) P-C4' energy: -117.524 flat angles C4'-P-C4' energy: -129.224 flat angles P-C4'-P energy: -82.094 tors. eta vs tors. theta energy: -152.192 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1937.552895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.552895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.823277 (E_RNA) where: Base-Base interactions energy: -1398.325 where: short stacking energy: -577.318 Base-Backbone interact. energy: -1.377 local terms energy: -543.121507 where: bonds (distance) C4'-P energy: -84.452 bonds (distance) P-C4' energy: -111.976 flat angles C4'-P-C4' energy: -123.071 flat angles P-C4'-P energy: -81.254 tors. eta vs tors. theta energy: -142.368 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1865.941204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.941204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.893778 (E_RNA) where: Base-Base interactions energy: -1335.608 where: short stacking energy: -553.819 Base-Backbone interact. energy: -2.708 local terms energy: -536.577521 where: bonds (distance) C4'-P energy: -94.403 bonds (distance) P-C4' energy: -106.732 flat angles C4'-P-C4' energy: -114.196 flat angles P-C4'-P energy: -88.570 tors. eta vs tors. theta energy: -132.676 Dist. restrs. and SS energy: 8.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1792.618187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.618187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.630249 (E_RNA) where: Base-Base interactions energy: -1271.508 where: short stacking energy: -526.350 Base-Backbone interact. energy: -1.491 local terms energy: -530.631005 where: bonds (distance) C4'-P energy: -91.567 bonds (distance) P-C4' energy: -111.982 flat angles C4'-P-C4' energy: -114.074 flat angles P-C4'-P energy: -73.280 tors. eta vs tors. theta energy: -139.727 Dist. restrs. and SS energy: 11.012 (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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1691.737486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.737486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.054509 (E_RNA) where: Base-Base interactions energy: -1214.911 where: short stacking energy: -472.721 Base-Backbone interact. energy: 4.411 local terms energy: -490.554002 where: bonds (distance) C4'-P energy: -82.358 bonds (distance) P-C4' energy: -101.774 flat angles C4'-P-C4' energy: -126.656 flat angles P-C4'-P energy: -62.585 tors. eta vs tors. theta energy: -117.181 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1619.731225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.731225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.666836 (E_RNA) where: Base-Base interactions energy: -1171.079 where: short stacking energy: -468.225 Base-Backbone interact. energy: -3.040 local terms energy: -449.547815 where: bonds (distance) C4'-P energy: -85.284 bonds (distance) P-C4' energy: -87.813 flat angles C4'-P-C4' energy: -108.707 flat angles P-C4'-P energy: -56.696 tors. eta vs tors. theta energy: -111.048 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1526.192468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.192468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.513429 (E_RNA) where: Base-Base interactions energy: -1076.550 where: short stacking energy: -453.075 Base-Backbone interact. energy: -0.733 local terms energy: -458.230513 where: bonds (distance) C4'-P energy: -86.808 bonds (distance) P-C4' energy: -95.538 flat angles C4'-P-C4' energy: -96.170 flat angles P-C4'-P energy: -77.360 tors. eta vs tors. theta energy: -102.354 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: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1382.708741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.708741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.332760 (E_RNA) where: Base-Base interactions energy: -1002.359 where: short stacking energy: -405.122 Base-Backbone interact. energy: -2.109 local terms energy: -390.865099 where: bonds (distance) C4'-P energy: -76.569 bonds (distance) P-C4' energy: -93.309 flat angles C4'-P-C4' energy: -90.781 flat angles P-C4'-P energy: -58.467 tors. eta vs tors. theta energy: -71.739 Dist. restrs. and SS energy: 12.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2138.002847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.002847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.672120 (E_RNA) where: Base-Base interactions energy: -1529.196 where: short stacking energy: -618.779 Base-Backbone interact. energy: -2.586 local terms energy: -611.890700 where: bonds (distance) C4'-P energy: -112.627 bonds (distance) P-C4' energy: -112.784 flat angles C4'-P-C4' energy: -130.533 flat angles P-C4'-P energy: -88.589 tors. eta vs tors. theta energy: -167.357 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2071.535915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.535915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.872998 (E_RNA) where: Base-Base interactions energy: -1462.089 where: short stacking energy: -620.227 Base-Backbone interact. energy: -3.730 local terms energy: -614.053640 where: bonds (distance) C4'-P energy: -111.337 bonds (distance) P-C4' energy: -117.737 flat angles C4'-P-C4' energy: -141.031 flat angles P-C4'-P energy: -74.317 tors. eta vs tors. theta energy: -169.631 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: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2060.266033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.266033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.249269 (E_RNA) where: Base-Base interactions energy: -1486.538 where: short stacking energy: -595.925 Base-Backbone interact. energy: -3.573 local terms energy: -580.138736 where: bonds (distance) C4'-P energy: -103.372 bonds (distance) P-C4' energy: -112.500 flat angles C4'-P-C4' energy: -121.397 flat angles P-C4'-P energy: -85.159 tors. eta vs tors. theta energy: -157.710 Dist. restrs. and SS energy: 9.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1882.110850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.110850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.279124 (E_RNA) where: Base-Base interactions energy: -1341.721 where: short stacking energy: -563.059 Base-Backbone interact. energy: -2.931 local terms energy: -540.626687 where: bonds (distance) C4'-P energy: -102.465 bonds (distance) P-C4' energy: -95.869 flat angles C4'-P-C4' energy: -117.662 flat angles P-C4'-P energy: -80.507 tors. eta vs tors. theta energy: -144.123 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1864.209090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.209090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.965195 (E_RNA) where: Base-Base interactions energy: -1365.805 where: short stacking energy: -524.832 Base-Backbone interact. energy: 0.539 local terms energy: -506.699157 where: bonds (distance) C4'-P energy: -84.096 bonds (distance) P-C4' energy: -105.531 flat angles C4'-P-C4' energy: -118.193 flat angles P-C4'-P energy: -70.600 tors. eta vs tors. theta energy: -128.280 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1822.769676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.769676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.883438 (E_RNA) where: Base-Base interactions energy: -1298.344 where: short stacking energy: -528.667 Base-Backbone interact. energy: -0.991 local terms energy: -534.548262 where: bonds (distance) C4'-P energy: -107.572 bonds (distance) P-C4' energy: -103.709 flat angles C4'-P-C4' energy: -123.328 flat angles P-C4'-P energy: -69.820 tors. eta vs tors. theta energy: -130.119 Dist. restrs. and SS energy: 11.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1691.000408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.000408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.687421 (E_RNA) where: Base-Base interactions energy: -1207.462 where: short stacking energy: -509.502 Base-Backbone interact. energy: -0.622 local terms energy: -493.603456 where: bonds (distance) C4'-P energy: -93.608 bonds (distance) P-C4' energy: -96.662 flat angles C4'-P-C4' energy: -104.588 flat angles P-C4'-P energy: -70.375 tors. eta vs tors. theta energy: -128.370 Dist. restrs. and SS energy: 10.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1625.710878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.710878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.527586 (E_RNA) where: Base-Base interactions energy: -1152.571 where: short stacking energy: -462.343 Base-Backbone interact. energy: -2.257 local terms energy: -477.700381 where: bonds (distance) C4'-P energy: -83.345 bonds (distance) P-C4' energy: -109.094 flat angles C4'-P-C4' energy: -108.185 flat angles P-C4'-P energy: -61.806 tors. eta vs tors. theta energy: -115.271 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1505.355061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.355061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.425974 (E_RNA) where: Base-Base interactions energy: -1043.455 where: short stacking energy: -421.647 Base-Backbone interact. energy: -1.524 local terms energy: -477.446718 where: bonds (distance) C4'-P energy: -93.786 bonds (distance) P-C4' energy: -108.977 flat angles C4'-P-C4' energy: -96.365 flat angles P-C4'-P energy: -79.242 tors. eta vs tors. theta energy: -99.077 Dist. restrs. and SS energy: 17.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1468.301980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.301980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.018539 (E_RNA) where: Base-Base interactions energy: -1052.449 where: short stacking energy: -442.584 Base-Backbone interact. energy: 3.336 local terms energy: -432.904812 where: bonds (distance) C4'-P energy: -76.281 bonds (distance) P-C4' energy: -78.634 flat angles C4'-P-C4' energy: -111.004 flat angles P-C4'-P energy: -61.152 tors. eta vs tors. theta energy: -105.833 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2143.477598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.477598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.426789 (E_RNA) where: Base-Base interactions energy: -1548.799 where: short stacking energy: -650.128 Base-Backbone interact. energy: -2.282 local terms energy: -596.345638 where: bonds (distance) C4'-P energy: -104.880 bonds (distance) P-C4' energy: -109.216 flat angles C4'-P-C4' energy: -126.868 flat angles P-C4'-P energy: -84.675 tors. eta vs tors. theta energy: -170.706 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2040.775077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.775077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.114447 (E_RNA) where: Base-Base interactions energy: -1464.197 where: short stacking energy: -604.134 Base-Backbone interact. energy: -4.191 local terms energy: -582.726597 where: bonds (distance) C4'-P energy: -122.278 bonds (distance) P-C4' energy: -96.728 flat angles C4'-P-C4' energy: -120.857 flat angles P-C4'-P energy: -83.515 tors. eta vs tors. theta energy: -159.349 Dist. restrs. and SS energy: 10.339 (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: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2029.011902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.011902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.723070 (E_RNA) where: Base-Base interactions energy: -1466.731 where: short stacking energy: -607.643 Base-Backbone interact. energy: 0.389 local terms energy: -568.380984 where: bonds (distance) C4'-P energy: -97.825 bonds (distance) P-C4' energy: -115.225 flat angles C4'-P-C4' energy: -114.374 flat angles P-C4'-P energy: -74.161 tors. eta vs tors. theta energy: -166.796 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1953.573858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.573858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.961300 (E_RNA) where: Base-Base interactions energy: -1405.063 where: short stacking energy: -602.629 Base-Backbone interact. energy: 1.746 local terms energy: -552.643687 where: bonds (distance) C4'-P energy: -90.517 bonds (distance) P-C4' energy: -107.171 flat angles C4'-P-C4' energy: -126.810 flat angles P-C4'-P energy: -79.386 tors. eta vs tors. theta energy: -148.759 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1867.194898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.194898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.802704 (E_RNA) where: Base-Base interactions energy: -1317.621 where: short stacking energy: -516.180 Base-Backbone interact. energy: -2.715 local terms energy: -554.467035 where: bonds (distance) C4'-P energy: -109.777 bonds (distance) P-C4' energy: -109.177 flat angles C4'-P-C4' energy: -113.040 flat angles P-C4'-P energy: -87.616 tors. eta vs tors. theta energy: -134.857 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1807.921953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.921953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.569660 (E_RNA) where: Base-Base interactions energy: -1313.594 where: short stacking energy: -533.844 Base-Backbone interact. energy: 1.712 local terms energy: -502.688389 where: bonds (distance) C4'-P energy: -99.754 bonds (distance) P-C4' energy: -92.057 flat angles C4'-P-C4' energy: -109.707 flat angles P-C4'-P energy: -75.480 tors. eta vs tors. theta energy: -125.690 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1716.696491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.696491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.491341 (E_RNA) where: Base-Base interactions energy: -1206.608 where: short stacking energy: -525.330 Base-Backbone interact. energy: 0.089 local terms energy: -518.972091 where: bonds (distance) C4'-P energy: -105.060 bonds (distance) P-C4' energy: -96.366 flat angles C4'-P-C4' energy: -119.418 flat angles P-C4'-P energy: -62.446 tors. eta vs tors. theta energy: -135.682 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: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1537.649297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.649297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.080046 (E_RNA) where: Base-Base interactions energy: -1109.934 where: short stacking energy: -452.661 Base-Backbone interact. energy: 0.711 local terms energy: -445.857364 where: bonds (distance) C4'-P energy: -71.530 bonds (distance) P-C4' energy: -103.279 flat angles C4'-P-C4' energy: -102.277 flat angles P-C4'-P energy: -56.482 tors. eta vs tors. theta energy: -112.290 Dist. restrs. and SS energy: 17.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1582.179533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.179533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.557962 (E_RNA) where: Base-Base interactions energy: -1120.232 where: short stacking energy: -447.517 Base-Backbone interact. energy: 0.950 local terms energy: -471.276061 where: bonds (distance) C4'-P energy: -91.606 bonds (distance) P-C4' energy: -84.171 flat angles C4'-P-C4' energy: -105.392 flat angles P-C4'-P energy: -71.080 tors. eta vs tors. theta energy: -119.027 Dist. restrs. and SS energy: 8.378 (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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1459.204782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.204782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.882059 (E_RNA) where: Base-Base interactions energy: -1052.400 where: short stacking energy: -429.911 Base-Backbone interact. energy: -2.965 local terms energy: -420.516691 where: bonds (distance) C4'-P energy: -68.928 bonds (distance) P-C4' energy: -92.659 flat angles C4'-P-C4' energy: -97.404 flat angles P-C4'-P energy: -77.180 tors. eta vs tors. theta energy: -84.347 Dist. restrs. and SS energy: 16.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2134.712361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.712361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.941416 (E_RNA) where: Base-Base interactions energy: -1545.772 where: short stacking energy: -648.735 Base-Backbone interact. energy: -1.750 local terms energy: -593.419257 where: bonds (distance) C4'-P energy: -94.495 bonds (distance) P-C4' energy: -120.881 flat angles C4'-P-C4' energy: -123.488 flat angles P-C4'-P energy: -86.289 tors. eta vs tors. theta energy: -168.266 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2066.228674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.228674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.709893 (E_RNA) where: Base-Base interactions energy: -1479.622 where: short stacking energy: -614.552 Base-Backbone interact. energy: -5.188 local terms energy: -590.899993 where: bonds (distance) C4'-P energy: -96.276 bonds (distance) P-C4' energy: -118.620 flat angles C4'-P-C4' energy: -134.709 flat angles P-C4'-P energy: -76.307 tors. eta vs tors. theta energy: -164.988 Dist. restrs. and SS energy: 9.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2020.358754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.358754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.555826 (E_RNA) where: Base-Base interactions energy: -1446.629 where: short stacking energy: -601.125 Base-Backbone interact. energy: -3.459 local terms energy: -578.468375 where: bonds (distance) C4'-P energy: -117.503 bonds (distance) P-C4' energy: -119.250 flat angles C4'-P-C4' energy: -110.369 flat angles P-C4'-P energy: -74.934 tors. eta vs tors. theta energy: -156.413 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: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1958.266060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.266060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.607526 (E_RNA) where: Base-Base interactions energy: -1398.633 where: short stacking energy: -598.182 Base-Backbone interact. energy: 1.087 local terms energy: -567.060956 where: bonds (distance) C4'-P energy: -105.806 bonds (distance) P-C4' energy: -99.775 flat angles C4'-P-C4' energy: -128.138 flat angles P-C4'-P energy: -90.366 tors. eta vs tors. theta energy: -142.977 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1866.862934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.862934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.089631 (E_RNA) where: Base-Base interactions energy: -1345.086 where: short stacking energy: -534.146 Base-Backbone interact. energy: 0.300 local terms energy: -527.303148 where: bonds (distance) C4'-P energy: -89.020 bonds (distance) P-C4' energy: -105.101 flat angles C4'-P-C4' energy: -117.659 flat angles P-C4'-P energy: -83.513 tors. eta vs tors. theta energy: -132.009 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1841.366174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.366174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.089043 (E_RNA) where: Base-Base interactions energy: -1344.338 where: short stacking energy: -534.383 Base-Backbone interact. energy: -1.652 local terms energy: -506.098663 where: bonds (distance) C4'-P energy: -91.996 bonds (distance) P-C4' energy: -83.849 flat angles C4'-P-C4' energy: -112.650 flat angles P-C4'-P energy: -78.968 tors. eta vs tors. theta energy: -138.636 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1726.424080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.424080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.148560 (E_RNA) where: Base-Base interactions energy: -1217.709 where: short stacking energy: -547.551 Base-Backbone interact. energy: -1.212 local terms energy: -514.227778 where: bonds (distance) C4'-P energy: -76.432 bonds (distance) P-C4' energy: -93.531 flat angles C4'-P-C4' energy: -128.340 flat angles P-C4'-P energy: -78.565 tors. eta vs tors. theta energy: -137.360 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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1554.033399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.033399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.000393 (E_RNA) where: Base-Base interactions energy: -1116.178 where: short stacking energy: -490.804 Base-Backbone interact. energy: -3.203 local terms energy: -453.619197 where: bonds (distance) C4'-P energy: -77.586 bonds (distance) P-C4' energy: -102.269 flat angles C4'-P-C4' energy: -103.166 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -122.798 Dist. restrs. and SS energy: 18.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1590.059733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.059733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.362914 (E_RNA) where: Base-Base interactions energy: -1141.463 where: short stacking energy: -461.785 Base-Backbone interact. energy: -1.318 local terms energy: -454.581898 where: bonds (distance) C4'-P energy: -83.199 bonds (distance) P-C4' energy: -88.591 flat angles C4'-P-C4' energy: -104.657 flat angles P-C4'-P energy: -66.821 tors. eta vs tors. theta energy: -111.314 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1442.564478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.564478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.869576 (E_RNA) where: Base-Base interactions energy: -1027.949 where: short stacking energy: -419.983 Base-Backbone interact. energy: 1.417 local terms energy: -429.337438 where: bonds (distance) C4'-P energy: -85.592 bonds (distance) P-C4' energy: -93.251 flat angles C4'-P-C4' energy: -93.424 flat angles P-C4'-P energy: -60.449 tors. eta vs tors. theta energy: -96.621 Dist. restrs. and SS energy: 13.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2146.339166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.339166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.479290 (E_RNA) where: Base-Base interactions energy: -1543.158 where: short stacking energy: -623.911 Base-Backbone interact. energy: -0.438 local terms energy: -607.883307 where: bonds (distance) C4'-P energy: -105.990 bonds (distance) P-C4' energy: -115.497 flat angles C4'-P-C4' energy: -132.359 flat angles P-C4'-P energy: -82.138 tors. eta vs tors. theta energy: -171.900 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: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2037.674053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.674053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.263084 (E_RNA) where: Base-Base interactions energy: -1456.389 where: short stacking energy: -586.198 Base-Backbone interact. energy: -4.297 local terms energy: -586.577972 where: bonds (distance) C4'-P energy: -113.552 bonds (distance) P-C4' energy: -107.237 flat angles C4'-P-C4' energy: -124.235 flat angles P-C4'-P energy: -94.107 tors. eta vs tors. theta energy: -147.447 Dist. restrs. and SS energy: 9.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2026.127358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.127358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.472812 (E_RNA) where: Base-Base interactions energy: -1453.748 where: short stacking energy: -630.219 Base-Backbone interact. energy: 0.334 local terms energy: -578.058685 where: bonds (distance) C4'-P energy: -94.538 bonds (distance) P-C4' energy: -123.147 flat angles C4'-P-C4' energy: -109.570 flat angles P-C4'-P energy: -79.555 tors. eta vs tors. theta energy: -171.248 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: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1942.915893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.915893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.259456 (E_RNA) where: Base-Base interactions energy: -1389.198 where: short stacking energy: -589.560 Base-Backbone interact. energy: -1.855 local terms energy: -558.205812 where: bonds (distance) C4'-P energy: -93.722 bonds (distance) P-C4' energy: -111.284 flat angles C4'-P-C4' energy: -126.122 flat angles P-C4'-P energy: -80.408 tors. eta vs tors. theta energy: -146.670 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1847.538889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.538889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.451401 (E_RNA) where: Base-Base interactions energy: -1318.801 where: short stacking energy: -549.623 Base-Backbone interact. energy: -1.652 local terms energy: -533.998285 where: bonds (distance) C4'-P energy: -105.107 bonds (distance) P-C4' energy: -97.450 flat angles C4'-P-C4' energy: -107.702 flat angles P-C4'-P energy: -75.386 tors. eta vs tors. theta energy: -148.354 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1816.010539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.010539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.685777 (E_RNA) where: Base-Base interactions energy: -1320.950 where: short stacking energy: -556.914 Base-Backbone interact. energy: -3.131 local terms energy: -508.604565 where: bonds (distance) C4'-P energy: -102.236 bonds (distance) P-C4' energy: -82.384 flat angles C4'-P-C4' energy: -112.760 flat angles P-C4'-P energy: -67.014 tors. eta vs tors. theta energy: -144.210 Dist. restrs. and SS energy: 16.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1777.784448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.784448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.649120 (E_RNA) where: Base-Base interactions energy: -1274.551 where: short stacking energy: -518.739 Base-Backbone interact. energy: -1.499 local terms energy: -508.599721 where: bonds (distance) C4'-P energy: -96.541 bonds (distance) P-C4' energy: -95.510 flat angles C4'-P-C4' energy: -118.513 flat angles P-C4'-P energy: -63.435 tors. eta vs tors. theta energy: -134.601 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1588.193702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.193702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.678083 (E_RNA) where: Base-Base interactions energy: -1110.320 where: short stacking energy: -449.240 Base-Backbone interact. energy: -3.856 local terms energy: -481.502763 where: bonds (distance) C4'-P energy: -96.438 bonds (distance) P-C4' energy: -103.929 flat angles C4'-P-C4' energy: -114.299 flat angles P-C4'-P energy: -71.500 tors. eta vs tors. theta energy: -95.337 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1510.100623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.100623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.702109 (E_RNA) where: Base-Base interactions energy: -1056.736 where: short stacking energy: -459.056 Base-Backbone interact. energy: 0.770 local terms energy: -468.736683 where: bonds (distance) C4'-P energy: -90.274 bonds (distance) P-C4' energy: -108.480 flat angles C4'-P-C4' energy: -109.225 flat angles P-C4'-P energy: -55.230 tors. eta vs tors. theta energy: -105.527 Dist. restrs. and SS energy: 14.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1423.761409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.761409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.294969 (E_RNA) where: Base-Base interactions energy: -1004.049 where: short stacking energy: -425.180 Base-Backbone interact. energy: -1.622 local terms energy: -437.623581 where: bonds (distance) C4'-P energy: -89.012 bonds (distance) P-C4' energy: -86.863 flat angles C4'-P-C4' energy: -104.109 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -104.998 Dist. restrs. and SS energy: 19.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2144.955096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.955096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.263745 (E_RNA) where: Base-Base interactions energy: -1555.513 where: short stacking energy: -640.077 Base-Backbone interact. energy: 1.101 local terms energy: -596.851802 where: bonds (distance) C4'-P energy: -106.945 bonds (distance) P-C4' energy: -108.651 flat angles C4'-P-C4' energy: -124.156 flat angles P-C4'-P energy: -86.630 tors. eta vs tors. theta energy: -170.470 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2050.934543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.934543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.391028 (E_RNA) where: Base-Base interactions energy: -1463.405 where: short stacking energy: -608.642 Base-Backbone interact. energy: 1.448 local terms energy: -599.434158 where: bonds (distance) C4'-P energy: -115.193 bonds (distance) P-C4' energy: -114.817 flat angles C4'-P-C4' energy: -124.945 flat angles P-C4'-P energy: -91.212 tors. eta vs tors. theta energy: -153.268 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2048.396833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.396833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.196315 (E_RNA) where: Base-Base interactions energy: -1456.247 where: short stacking energy: -598.836 Base-Backbone interact. energy: -2.231 local terms energy: -596.718494 where: bonds (distance) C4'-P energy: -114.368 bonds (distance) P-C4' energy: -105.264 flat angles C4'-P-C4' energy: -120.979 flat angles P-C4'-P energy: -83.650 tors. eta vs tors. theta energy: -172.457 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1931.687795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.687795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.288758 (E_RNA) where: Base-Base interactions energy: -1383.931 where: short stacking energy: -558.575 Base-Backbone interact. energy: -4.764 local terms energy: -546.594377 where: bonds (distance) C4'-P energy: -102.048 bonds (distance) P-C4' energy: -107.019 flat angles C4'-P-C4' energy: -120.169 flat angles P-C4'-P energy: -75.717 tors. eta vs tors. theta energy: -141.642 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: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1839.043822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.043822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.115677 (E_RNA) where: Base-Base interactions energy: -1306.698 where: short stacking energy: -532.480 Base-Backbone interact. energy: -0.272 local terms energy: -540.145933 where: bonds (distance) C4'-P energy: -97.421 bonds (distance) P-C4' energy: -110.305 flat angles C4'-P-C4' energy: -121.394 flat angles P-C4'-P energy: -69.560 tors. eta vs tors. theta energy: -141.466 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: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1771.225234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.225234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.581549 (E_RNA) where: Base-Base interactions energy: -1250.039 where: short stacking energy: -513.308 Base-Backbone interact. energy: 0.796 local terms energy: -525.338092 where: bonds (distance) C4'-P energy: -100.741 bonds (distance) P-C4' energy: -94.573 flat angles C4'-P-C4' energy: -108.046 flat angles P-C4'-P energy: -90.638 tors. eta vs tors. theta energy: -131.340 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1778.917903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.917903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.820416 (E_RNA) where: Base-Base interactions energy: -1288.938 where: short stacking energy: -538.246 Base-Backbone interact. energy: -1.135 local terms energy: -493.747617 where: bonds (distance) C4'-P energy: -89.712 bonds (distance) P-C4' energy: -92.332 flat angles C4'-P-C4' energy: -109.174 flat angles P-C4'-P energy: -63.947 tors. eta vs tors. theta energy: -138.582 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1645.337705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.337705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.547665 (E_RNA) where: Base-Base interactions energy: -1157.579 where: short stacking energy: -471.964 Base-Backbone interact. energy: -1.848 local terms energy: -498.120598 where: bonds (distance) C4'-P energy: -98.933 bonds (distance) P-C4' energy: -97.082 flat angles C4'-P-C4' energy: -112.508 flat angles P-C4'-P energy: -73.499 tors. eta vs tors. theta energy: -116.099 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: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1472.683325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.683325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.105799 (E_RNA) where: Base-Base interactions energy: -1016.330 where: short stacking energy: -445.677 Base-Backbone interact. energy: -1.675 local terms energy: -476.100419 where: bonds (distance) C4'-P energy: -106.016 bonds (distance) P-C4' energy: -79.139 flat angles C4'-P-C4' energy: -102.421 flat angles P-C4'-P energy: -67.540 tors. eta vs tors. theta energy: -120.984 Dist. restrs. and SS energy: 21.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1441.227022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.227022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.988155 (E_RNA) where: Base-Base interactions energy: -1023.536 where: short stacking energy: -432.407 Base-Backbone interact. energy: 3.656 local terms energy: -434.108238 where: bonds (distance) C4'-P energy: -96.134 bonds (distance) P-C4' energy: -82.986 flat angles C4'-P-C4' energy: -95.487 flat angles P-C4'-P energy: -61.397 tors. eta vs tors. theta energy: -98.105 Dist. restrs. and SS energy: 12.761 (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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2135.095150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.095150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.100052 (E_RNA) where: Base-Base interactions energy: -1547.352 where: short stacking energy: -640.012 Base-Backbone interact. energy: 0.503 local terms energy: -597.250983 where: bonds (distance) C4'-P energy: -97.699 bonds (distance) P-C4' energy: -123.469 flat angles C4'-P-C4' energy: -129.119 flat angles P-C4'-P energy: -82.594 tors. eta vs tors. theta energy: -164.370 Dist. restrs. and SS energy: 9.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2067.215965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.215965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.075865 (E_RNA) where: Base-Base interactions energy: -1487.575 where: short stacking energy: -616.887 Base-Backbone interact. energy: -2.511 local terms energy: -585.989975 where: bonds (distance) C4'-P energy: -102.884 bonds (distance) P-C4' energy: -119.384 flat angles C4'-P-C4' energy: -124.092 flat angles P-C4'-P energy: -76.758 tors. eta vs tors. theta energy: -162.872 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2006.968287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.968287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.830440 (E_RNA) where: Base-Base interactions energy: -1460.000 where: short stacking energy: -599.803 Base-Backbone interact. energy: -1.709 local terms energy: -552.121155 where: bonds (distance) C4'-P energy: -96.538 bonds (distance) P-C4' energy: -108.570 flat angles C4'-P-C4' energy: -117.335 flat angles P-C4'-P energy: -71.712 tors. eta vs tors. theta energy: -157.966 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1926.735082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.735082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.048238 (E_RNA) where: Base-Base interactions energy: -1377.341 where: short stacking energy: -561.939 Base-Backbone interact. energy: -1.375 local terms energy: -554.332392 where: bonds (distance) C4'-P energy: -116.029 bonds (distance) P-C4' energy: -89.160 flat angles C4'-P-C4' energy: -115.592 flat angles P-C4'-P energy: -81.435 tors. eta vs tors. theta energy: -152.116 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: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1868.826762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.826762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.503656 (E_RNA) where: Base-Base interactions energy: -1350.194 where: short stacking energy: -556.727 Base-Backbone interact. energy: -0.176 local terms energy: -522.133654 where: bonds (distance) C4'-P energy: -99.555 bonds (distance) P-C4' energy: -80.571 flat angles C4'-P-C4' energy: -128.479 flat angles P-C4'-P energy: -71.523 tors. eta vs tors. theta energy: -142.005 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1781.600545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.600545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.866464 (E_RNA) where: Base-Base interactions energy: -1282.222 where: short stacking energy: -544.087 Base-Backbone interact. energy: -2.878 local terms energy: -506.766165 where: bonds (distance) C4'-P energy: -83.023 bonds (distance) P-C4' energy: -94.083 flat angles C4'-P-C4' energy: -115.749 flat angles P-C4'-P energy: -76.907 tors. eta vs tors. theta energy: -137.003 Dist. restrs. and SS energy: 10.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1774.922463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.922463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.292714 (E_RNA) where: Base-Base interactions energy: -1290.173 where: short stacking energy: -537.070 Base-Backbone interact. energy: 0.273 local terms energy: -490.392581 where: bonds (distance) C4'-P energy: -95.114 bonds (distance) P-C4' energy: -87.019 flat angles C4'-P-C4' energy: -112.633 flat angles P-C4'-P energy: -55.852 tors. eta vs tors. theta energy: -139.774 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: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1588.789735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.789735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.429750 (E_RNA) where: Base-Base interactions energy: -1144.671 where: short stacking energy: -473.730 Base-Backbone interact. energy: -3.815 local terms energy: -445.944278 where: bonds (distance) C4'-P energy: -77.167 bonds (distance) P-C4' energy: -82.870 flat angles C4'-P-C4' energy: -103.504 flat angles P-C4'-P energy: -68.906 tors. eta vs tors. theta energy: -113.498 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1483.741773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.741773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.446297 (E_RNA) where: Base-Base interactions energy: -1049.556 where: short stacking energy: -470.156 Base-Backbone interact. energy: -0.795 local terms energy: -448.095373 where: bonds (distance) C4'-P energy: -100.292 bonds (distance) P-C4' energy: -73.727 flat angles C4'-P-C4' energy: -114.931 flat angles P-C4'-P energy: -57.328 tors. eta vs tors. theta energy: -101.817 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1460.077662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.077662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.260155 (E_RNA) where: Base-Base interactions energy: -1045.025 where: short stacking energy: -430.952 Base-Backbone interact. energy: -1.479 local terms energy: -423.756181 where: bonds (distance) C4'-P energy: -85.343 bonds (distance) P-C4' energy: -87.104 flat angles C4'-P-C4' energy: -97.119 flat angles P-C4'-P energy: -54.655 tors. eta vs tors. theta energy: -99.535 Dist. restrs. and SS energy: 10.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2155.537946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.537946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.736275 (E_RNA) where: Base-Base interactions energy: -1544.798 where: short stacking energy: -636.727 Base-Backbone interact. energy: -1.173 local terms energy: -613.765350 where: bonds (distance) C4'-P energy: -114.932 bonds (distance) P-C4' energy: -110.715 flat angles C4'-P-C4' energy: -126.241 flat angles P-C4'-P energy: -90.709 tors. eta vs tors. theta energy: -171.168 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2029.966889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.966889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.357148 (E_RNA) where: Base-Base interactions energy: -1454.825 where: short stacking energy: -611.795 Base-Backbone interact. energy: -1.670 local terms energy: -582.863039 where: bonds (distance) C4'-P energy: -98.990 bonds (distance) P-C4' energy: -102.111 flat angles C4'-P-C4' energy: -125.933 flat angles P-C4'-P energy: -95.207 tors. eta vs tors. theta energy: -160.621 Dist. restrs. and SS energy: 9.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2018.355881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.355881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.787424 (E_RNA) where: Base-Base interactions energy: -1457.008 where: short stacking energy: -600.457 Base-Backbone interact. energy: -0.923 local terms energy: -565.856757 where: bonds (distance) C4'-P energy: -95.003 bonds (distance) P-C4' energy: -107.608 flat angles C4'-P-C4' energy: -114.536 flat angles P-C4'-P energy: -85.546 tors. eta vs tors. theta energy: -163.164 Dist. restrs. and SS energy: 5.432 (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: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1949.472168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.472168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.633658 (E_RNA) where: Base-Base interactions energy: -1391.133 where: short stacking energy: -579.478 Base-Backbone interact. energy: 0.526 local terms energy: -569.026367 where: bonds (distance) C4'-P energy: -113.902 bonds (distance) P-C4' energy: -90.672 flat angles C4'-P-C4' energy: -120.176 flat angles P-C4'-P energy: -84.190 tors. eta vs tors. theta energy: -160.086 Dist. restrs. and SS energy: 10.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1869.624449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.624449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.966319 (E_RNA) where: Base-Base interactions energy: -1347.968 where: short stacking energy: -561.243 Base-Backbone interact. energy: -2.753 local terms energy: -524.245122 where: bonds (distance) C4'-P energy: -89.527 bonds (distance) P-C4' energy: -97.081 flat angles C4'-P-C4' energy: -115.508 flat angles P-C4'-P energy: -84.597 tors. eta vs tors. theta energy: -137.533 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: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1762.951600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.951600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.656030 (E_RNA) where: Base-Base interactions energy: -1275.458 where: short stacking energy: -533.545 Base-Backbone interact. energy: 1.015 local terms energy: -498.213576 where: bonds (distance) C4'-P energy: -91.322 bonds (distance) P-C4' energy: -90.238 flat angles C4'-P-C4' energy: -116.133 flat angles P-C4'-P energy: -66.852 tors. eta vs tors. theta energy: -133.669 Dist. restrs. and SS energy: 9.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1771.940733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.940733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.520148 (E_RNA) where: Base-Base interactions energy: -1275.019 where: short stacking energy: -534.133 Base-Backbone interact. energy: 0.600 local terms energy: -507.100632 where: bonds (distance) C4'-P energy: -71.215 bonds (distance) P-C4' energy: -101.437 flat angles C4'-P-C4' energy: -121.183 flat angles P-C4'-P energy: -69.579 tors. eta vs tors. theta energy: -143.687 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1666.858480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.858480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.630170 (E_RNA) where: Base-Base interactions energy: -1222.436 where: short stacking energy: -514.395 Base-Backbone interact. energy: -1.517 local terms energy: -454.677196 where: bonds (distance) C4'-P energy: -94.015 bonds (distance) P-C4' energy: -67.721 flat angles C4'-P-C4' energy: -101.658 flat angles P-C4'-P energy: -58.340 tors. eta vs tors. theta energy: -132.943 Dist. restrs. and SS energy: 11.772 (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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1483.748488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.748488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.815581 (E_RNA) where: Base-Base interactions energy: -1043.483 where: short stacking energy: -453.701 Base-Backbone interact. energy: 2.721 local terms energy: -455.053488 where: bonds (distance) C4'-P energy: -89.494 bonds (distance) P-C4' energy: -81.813 flat angles C4'-P-C4' energy: -104.594 flat angles P-C4'-P energy: -67.449 tors. eta vs tors. theta energy: -111.704 Dist. restrs. and SS energy: 12.067 (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: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1380.696548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.696548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.875232 (E_RNA) where: Base-Base interactions energy: -985.482 where: short stacking energy: -408.010 Base-Backbone interact. energy: -1.544 local terms energy: -408.849089 where: bonds (distance) C4'-P energy: -87.711 bonds (distance) P-C4' energy: -92.897 flat angles C4'-P-C4' energy: -93.489 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -82.483 Dist. restrs. and SS energy: 15.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2142.510711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.510711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.546995 (E_RNA) where: Base-Base interactions energy: -1539.729 where: short stacking energy: -633.179 Base-Backbone interact. energy: -2.299 local terms energy: -604.518727 where: bonds (distance) C4'-P energy: -123.278 bonds (distance) P-C4' energy: -97.357 flat angles C4'-P-C4' energy: -130.363 flat angles P-C4'-P energy: -78.185 tors. eta vs tors. theta energy: -175.336 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2054.108382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.108382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.669296 (E_RNA) where: Base-Base interactions energy: -1464.678 where: short stacking energy: -613.337 Base-Backbone interact. energy: -1.886 local terms energy: -597.105912 where: bonds (distance) C4'-P energy: -100.980 bonds (distance) P-C4' energy: -113.791 flat angles C4'-P-C4' energy: -135.514 flat angles P-C4'-P energy: -87.475 tors. eta vs tors. theta energy: -159.346 Dist. restrs. and SS energy: 9.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2043.405804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.405804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.550385 (E_RNA) where: Base-Base interactions energy: -1460.480 where: short stacking energy: -620.332 Base-Backbone interact. energy: -1.782 local terms energy: -587.288904 where: bonds (distance) C4'-P energy: -100.404 bonds (distance) P-C4' energy: -115.114 flat angles C4'-P-C4' energy: -120.628 flat angles P-C4'-P energy: -75.900 tors. eta vs tors. theta energy: -175.243 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1901.741364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.741364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.983755 (E_RNA) where: Base-Base interactions energy: -1377.860 where: short stacking energy: -570.373 Base-Backbone interact. energy: -3.206 local terms energy: -530.917786 where: bonds (distance) C4'-P energy: -93.319 bonds (distance) P-C4' energy: -96.806 flat angles C4'-P-C4' energy: -117.325 flat angles P-C4'-P energy: -78.582 tors. eta vs tors. theta energy: -144.885 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: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1837.902586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.902586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.736531 (E_RNA) where: Base-Base interactions energy: -1331.297 where: short stacking energy: -579.214 Base-Backbone interact. energy: -0.465 local terms energy: -511.974399 where: bonds (distance) C4'-P energy: -94.467 bonds (distance) P-C4' energy: -88.825 flat angles C4'-P-C4' energy: -118.491 flat angles P-C4'-P energy: -60.204 tors. eta vs tors. theta energy: -149.987 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1776.141124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.141124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.030608 (E_RNA) where: Base-Base interactions energy: -1276.128 where: short stacking energy: -541.251 Base-Backbone interact. energy: -2.780 local terms energy: -508.122220 where: bonds (distance) C4'-P energy: -97.096 bonds (distance) P-C4' energy: -101.331 flat angles C4'-P-C4' energy: -109.094 flat angles P-C4'-P energy: -59.642 tors. eta vs tors. theta energy: -140.959 Dist. restrs. and SS energy: 10.889 (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: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1789.347238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.347238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.813573 (E_RNA) where: Base-Base interactions energy: -1291.369 where: short stacking energy: -508.235 Base-Backbone interact. energy: -1.760 local terms energy: -504.684197 where: bonds (distance) C4'-P energy: -94.391 bonds (distance) P-C4' energy: -93.296 flat angles C4'-P-C4' energy: -106.981 flat angles P-C4'-P energy: -64.158 tors. eta vs tors. theta energy: -145.858 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1666.407897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.407897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.335473 (E_RNA) where: Base-Base interactions energy: -1204.759 where: short stacking energy: -491.736 Base-Backbone interact. energy: -2.132 local terms energy: -463.444310 where: bonds (distance) C4'-P energy: -70.593 bonds (distance) P-C4' energy: -96.015 flat angles C4'-P-C4' energy: -109.902 flat angles P-C4'-P energy: -68.296 tors. eta vs tors. theta energy: -118.638 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1496.269895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.269895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.440336 (E_RNA) where: Base-Base interactions energy: -1063.951 where: short stacking energy: -459.974 Base-Backbone interact. energy: 0.311 local terms energy: -442.800178 where: bonds (distance) C4'-P energy: -99.506 bonds (distance) P-C4' energy: -88.073 flat angles C4'-P-C4' energy: -96.367 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -102.928 Dist. restrs. and SS energy: 10.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1410.043471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.043471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.505881 (E_RNA) where: Base-Base interactions energy: -998.128 where: short stacking energy: -427.345 Base-Backbone interact. energy: -0.966 local terms energy: -430.412305 where: bonds (distance) C4'-P energy: -84.937 bonds (distance) P-C4' energy: -99.841 flat angles C4'-P-C4' energy: -94.851 flat angles P-C4'-P energy: -53.917 tors. eta vs tors. theta energy: -96.866 Dist. restrs. and SS energy: 19.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2121.654768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.654768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.012308 (E_RNA) where: Base-Base interactions energy: -1517.675 where: short stacking energy: -617.548 Base-Backbone interact. energy: -3.005 local terms energy: -606.332246 where: bonds (distance) C4'-P energy: -116.236 bonds (distance) P-C4' energy: -104.692 flat angles C4'-P-C4' energy: -133.473 flat angles P-C4'-P energy: -80.133 tors. eta vs tors. theta energy: -171.799 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: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2058.614821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.614821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.265297 (E_RNA) where: Base-Base interactions energy: -1488.478 where: short stacking energy: -603.530 Base-Backbone interact. energy: -2.448 local terms energy: -577.339678 where: bonds (distance) C4'-P energy: -112.936 bonds (distance) P-C4' energy: -113.023 flat angles C4'-P-C4' energy: -107.812 flat angles P-C4'-P energy: -80.445 tors. eta vs tors. theta energy: -163.125 Dist. restrs. and SS energy: 9.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2006.600380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.600380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.584442 (E_RNA) where: Base-Base interactions energy: -1463.804 where: short stacking energy: -626.635 Base-Backbone interact. energy: -0.121 local terms energy: -550.659723 where: bonds (distance) C4'-P energy: -108.888 bonds (distance) P-C4' energy: -100.225 flat angles C4'-P-C4' energy: -114.211 flat angles P-C4'-P energy: -70.847 tors. eta vs tors. theta energy: -156.488 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1949.827929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.827929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.787591 (E_RNA) where: Base-Base interactions energy: -1414.113 where: short stacking energy: -570.002 Base-Backbone interact. energy: 1.588 local terms energy: -546.262723 where: bonds (distance) C4'-P energy: -99.972 bonds (distance) P-C4' energy: -103.743 flat angles C4'-P-C4' energy: -121.127 flat angles P-C4'-P energy: -78.768 tors. eta vs tors. theta energy: -142.653 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: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1866.696896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.696896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.575952 (E_RNA) where: Base-Base interactions energy: -1345.395 where: short stacking energy: -559.895 Base-Backbone interact. energy: 1.408 local terms energy: -526.589378 where: bonds (distance) C4'-P energy: -94.057 bonds (distance) P-C4' energy: -102.327 flat angles C4'-P-C4' energy: -108.865 flat angles P-C4'-P energy: -76.255 tors. eta vs tors. theta energy: -145.086 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1760.863971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.863971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.442091 (E_RNA) where: Base-Base interactions energy: -1275.584 where: short stacking energy: -532.705 Base-Backbone interact. energy: -2.056 local terms energy: -494.802538 where: bonds (distance) C4'-P energy: -92.991 bonds (distance) P-C4' energy: -96.926 flat angles C4'-P-C4' energy: -103.973 flat angles P-C4'-P energy: -68.775 tors. eta vs tors. theta energy: -132.137 Dist. restrs. and SS energy: 11.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1836.792565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.792565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.135525 (E_RNA) where: Base-Base interactions energy: -1313.304 where: short stacking energy: -540.265 Base-Backbone interact. energy: -3.166 local terms energy: -533.665097 where: bonds (distance) C4'-P energy: -98.866 bonds (distance) P-C4' energy: -102.457 flat angles C4'-P-C4' energy: -113.521 flat angles P-C4'-P energy: -69.408 tors. eta vs tors. theta energy: -149.412 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: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1618.232244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.232244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.555706 (E_RNA) where: Base-Base interactions energy: -1146.057 where: short stacking energy: -479.887 Base-Backbone interact. energy: -0.671 local terms energy: -475.827166 where: bonds (distance) C4'-P energy: -105.578 bonds (distance) P-C4' energy: -96.094 flat angles C4'-P-C4' energy: -101.628 flat angles P-C4'-P energy: -59.417 tors. eta vs tors. theta energy: -113.111 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: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1462.222659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.222659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.629991 (E_RNA) where: Base-Base interactions energy: -1025.571 where: short stacking energy: -417.324 Base-Backbone interact. energy: 2.232 local terms energy: -454.290482 where: bonds (distance) C4'-P energy: -93.048 bonds (distance) P-C4' energy: -101.159 flat angles C4'-P-C4' energy: -93.016 flat angles P-C4'-P energy: -75.533 tors. eta vs tors. theta energy: -91.534 Dist. restrs. and SS energy: 15.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1413.777419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.777419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.979071 (E_RNA) where: Base-Base interactions energy: -1022.905 where: short stacking energy: -412.346 Base-Backbone interact. energy: 0.184 local terms energy: -407.258088 where: bonds (distance) C4'-P energy: -71.812 bonds (distance) P-C4' energy: -92.523 flat angles C4'-P-C4' energy: -93.619 flat angles P-C4'-P energy: -60.306 tors. eta vs tors. theta energy: -88.997 Dist. restrs. and SS energy: 16.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2132.990729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.990729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.510702 (E_RNA) where: Base-Base interactions energy: -1537.915 where: short stacking energy: -620.722 Base-Backbone interact. energy: -0.703 local terms energy: -600.892218 where: bonds (distance) C4'-P energy: -110.252 bonds (distance) P-C4' energy: -112.426 flat angles C4'-P-C4' energy: -135.232 flat angles P-C4'-P energy: -83.944 tors. eta vs tors. theta energy: -159.039 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2065.046881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.046881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.801137 (E_RNA) where: Base-Base interactions energy: -1475.885 where: short stacking energy: -624.736 Base-Backbone interact. energy: 2.318 local terms energy: -602.234683 where: bonds (distance) C4'-P energy: -109.247 bonds (distance) P-C4' energy: -118.519 flat angles C4'-P-C4' energy: -132.294 flat angles P-C4'-P energy: -77.349 tors. eta vs tors. theta energy: -164.826 Dist. restrs. and SS energy: 10.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2068.663844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.663844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.685697 (E_RNA) where: Base-Base interactions energy: -1475.162 where: short stacking energy: -643.801 Base-Backbone interact. energy: -3.448 local terms energy: -596.075643 where: bonds (distance) C4'-P energy: -102.164 bonds (distance) P-C4' energy: -109.221 flat angles C4'-P-C4' energy: -119.991 flat angles P-C4'-P energy: -87.484 tors. eta vs tors. theta energy: -177.217 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: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1931.323133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.323133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.683499 (E_RNA) where: Base-Base interactions energy: -1399.681 where: short stacking energy: -573.607 Base-Backbone interact. energy: -3.113 local terms energy: -534.889522 where: bonds (distance) C4'-P energy: -87.922 bonds (distance) P-C4' energy: -101.596 flat angles C4'-P-C4' energy: -114.814 flat angles P-C4'-P energy: -81.413 tors. eta vs tors. theta energy: -149.145 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: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1874.980345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.980345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.537553 (E_RNA) where: Base-Base interactions energy: -1341.722 where: short stacking energy: -557.390 Base-Backbone interact. energy: -0.881 local terms energy: -536.934671 where: bonds (distance) C4'-P energy: -94.899 bonds (distance) P-C4' energy: -107.279 flat angles C4'-P-C4' energy: -116.488 flat angles P-C4'-P energy: -78.511 tors. eta vs tors. theta energy: -139.757 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1845.411461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.411461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.868704 (E_RNA) where: Base-Base interactions energy: -1310.626 where: short stacking energy: -537.607 Base-Backbone interact. energy: -3.566 local terms energy: -539.676346 where: bonds (distance) C4'-P energy: -96.687 bonds (distance) P-C4' energy: -104.420 flat angles C4'-P-C4' energy: -128.721 flat angles P-C4'-P energy: -59.499 tors. eta vs tors. theta energy: -150.350 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: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1717.105225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.105225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.961545 (E_RNA) where: Base-Base interactions energy: -1258.810 where: short stacking energy: -524.228 Base-Backbone interact. energy: 2.008 local terms energy: -470.159625 where: bonds (distance) C4'-P energy: -90.067 bonds (distance) P-C4' energy: -84.256 flat angles C4'-P-C4' energy: -97.728 flat angles P-C4'-P energy: -70.249 tors. eta vs tors. theta energy: -127.859 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1671.380040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.380040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.402988 (E_RNA) where: Base-Base interactions energy: -1202.469 where: short stacking energy: -466.936 Base-Backbone interact. energy: -2.710 local terms energy: -469.223339 where: bonds (distance) C4'-P energy: -91.181 bonds (distance) P-C4' energy: -89.076 flat angles C4'-P-C4' energy: -105.193 flat angles P-C4'-P energy: -69.828 tors. eta vs tors. theta energy: -113.946 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: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1445.231940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.231940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.221296 (E_RNA) where: Base-Base interactions energy: -1059.755 where: short stacking energy: -446.944 Base-Backbone interact. energy: -1.901 local terms energy: -394.566132 where: bonds (distance) C4'-P energy: -78.206 bonds (distance) P-C4' energy: -80.157 flat angles C4'-P-C4' energy: -90.120 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -98.928 Dist. restrs. and SS energy: 10.989 (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: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1416.245807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.245807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.643104 (E_RNA) where: Base-Base interactions energy: -1014.279 where: short stacking energy: -410.749 Base-Backbone interact. energy: -1.533 local terms energy: -422.831187 where: bonds (distance) C4'-P energy: -85.567 bonds (distance) P-C4' energy: -92.356 flat angles C4'-P-C4' energy: -84.250 flat angles P-C4'-P energy: -69.300 tors. eta vs tors. theta energy: -91.358 Dist. restrs. and SS energy: 22.397 (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: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2126.527091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.527091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.026287 (E_RNA) where: Base-Base interactions energy: -1526.409 where: short stacking energy: -642.932 Base-Backbone interact. energy: -1.832 local terms energy: -602.784891 where: bonds (distance) C4'-P energy: -110.149 bonds (distance) P-C4' energy: -106.467 flat angles C4'-P-C4' energy: -121.878 flat angles P-C4'-P energy: -88.502 tors. eta vs tors. theta energy: -175.788 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2047.258210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.258210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.575940 (E_RNA) where: Base-Base interactions energy: -1444.857 where: short stacking energy: -616.393 Base-Backbone interact. energy: -3.936 local terms energy: -605.783186 where: bonds (distance) C4'-P energy: -105.006 bonds (distance) P-C4' energy: -116.234 flat angles C4'-P-C4' energy: -135.640 flat angles P-C4'-P energy: -75.627 tors. eta vs tors. theta energy: -173.276 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2041.484186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.484186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.424963 (E_RNA) where: Base-Base interactions energy: -1449.705 where: short stacking energy: -650.920 Base-Backbone interact. energy: -2.475 local terms energy: -595.245031 where: bonds (distance) C4'-P energy: -108.252 bonds (distance) P-C4' energy: -105.739 flat angles C4'-P-C4' energy: -110.459 flat angles P-C4'-P energy: -87.759 tors. eta vs tors. theta energy: -183.035 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1970.983559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.983559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.588887 (E_RNA) where: Base-Base interactions energy: -1423.197 where: short stacking energy: -594.573 Base-Backbone interact. energy: -1.887 local terms energy: -555.504722 where: bonds (distance) C4'-P energy: -80.490 bonds (distance) P-C4' energy: -108.668 flat angles C4'-P-C4' energy: -129.184 flat angles P-C4'-P energy: -75.576 tors. eta vs tors. theta energy: -161.587 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1881.546229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.546229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.116605 (E_RNA) where: Base-Base interactions energy: -1367.307 where: short stacking energy: -551.029 Base-Backbone interact. energy: -1.275 local terms energy: -521.535236 where: bonds (distance) C4'-P energy: -85.287 bonds (distance) P-C4' energy: -110.370 flat angles C4'-P-C4' energy: -113.724 flat angles P-C4'-P energy: -71.306 tors. eta vs tors. theta energy: -140.849 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1834.673852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.673852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.668916 (E_RNA) where: Base-Base interactions energy: -1349.728 where: short stacking energy: -560.311 Base-Backbone interact. energy: -1.754 local terms energy: -491.186782 where: bonds (distance) C4'-P energy: -79.663 bonds (distance) P-C4' energy: -96.715 flat angles C4'-P-C4' energy: -113.948 flat angles P-C4'-P energy: -62.978 tors. eta vs tors. theta energy: -137.883 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1688.291035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.291035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.129888 (E_RNA) where: Base-Base interactions energy: -1216.725 where: short stacking energy: -528.279 Base-Backbone interact. energy: 0.720 local terms energy: -488.125579 where: bonds (distance) C4'-P energy: -97.270 bonds (distance) P-C4' energy: -95.562 flat angles C4'-P-C4' energy: -97.947 flat angles P-C4'-P energy: -65.670 tors. eta vs tors. theta energy: -131.677 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1656.942446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.942446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.722855 (E_RNA) where: Base-Base interactions energy: -1211.381 where: short stacking energy: -487.423 Base-Backbone interact. energy: -4.360 local terms energy: -451.982174 where: bonds (distance) C4'-P energy: -73.053 bonds (distance) P-C4' energy: -89.087 flat angles C4'-P-C4' energy: -101.397 flat angles P-C4'-P energy: -81.141 tors. eta vs tors. theta energy: -107.304 Dist. restrs. and SS energy: 10.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1473.113469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.113469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.166614 (E_RNA) where: Base-Base interactions energy: -1040.754 where: short stacking energy: -449.250 Base-Backbone interact. energy: -0.928 local terms energy: -438.485045 where: bonds (distance) C4'-P energy: -83.558 bonds (distance) P-C4' energy: -93.962 flat angles C4'-P-C4' energy: -110.381 flat angles P-C4'-P energy: -49.357 tors. eta vs tors. theta energy: -101.226 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1444.756995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.756995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.539767 (E_RNA) where: Base-Base interactions energy: -1056.080 where: short stacking energy: -426.543 Base-Backbone interact. energy: -3.326 local terms energy: -402.134061 where: bonds (distance) C4'-P energy: -84.686 bonds (distance) P-C4' energy: -91.145 flat angles C4'-P-C4' energy: -98.422 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -96.226 Dist. restrs. and SS energy: 16.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2134.865707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.865707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.959065 (E_RNA) where: Base-Base interactions energy: -1520.666 where: short stacking energy: -611.726 Base-Backbone interact. energy: -1.333 local terms energy: -617.959603 where: bonds (distance) C4'-P energy: -123.105 bonds (distance) P-C4' energy: -123.472 flat angles C4'-P-C4' energy: -127.703 flat angles P-C4'-P energy: -80.323 tors. eta vs tors. theta energy: -163.357 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: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2027.744295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.744295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.751179 (E_RNA) where: Base-Base interactions energy: -1467.354 where: short stacking energy: -601.486 Base-Backbone interact. energy: -3.259 local terms energy: -563.137764 where: bonds (distance) C4'-P energy: -99.410 bonds (distance) P-C4' energy: -112.120 flat angles C4'-P-C4' energy: -116.061 flat angles P-C4'-P energy: -70.837 tors. eta vs tors. theta energy: -164.710 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2030.869737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.869737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.452928 (E_RNA) where: Base-Base interactions energy: -1441.792 where: short stacking energy: -624.733 Base-Backbone interact. energy: -2.512 local terms energy: -593.148967 where: bonds (distance) C4'-P energy: -110.212 bonds (distance) P-C4' energy: -114.423 flat angles C4'-P-C4' energy: -118.033 flat angles P-C4'-P energy: -80.627 tors. eta vs tors. theta energy: -169.854 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1973.896736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.896736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.147774 (E_RNA) where: Base-Base interactions energy: -1421.909 where: short stacking energy: -606.852 Base-Backbone interact. energy: 0.423 local terms energy: -557.661682 where: bonds (distance) C4'-P energy: -97.249 bonds (distance) P-C4' energy: -97.526 flat angles C4'-P-C4' energy: -117.592 flat angles P-C4'-P energy: -79.331 tors. eta vs tors. theta energy: -165.963 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1918.737506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.737506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.043658 (E_RNA) where: Base-Base interactions energy: -1401.885 where: short stacking energy: -569.636 Base-Backbone interact. energy: -2.969 local terms energy: -519.189880 where: bonds (distance) C4'-P energy: -97.812 bonds (distance) P-C4' energy: -91.751 flat angles C4'-P-C4' energy: -118.516 flat angles P-C4'-P energy: -61.709 tors. eta vs tors. theta energy: -149.403 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1815.819021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.819021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.073819 (E_RNA) where: Base-Base interactions energy: -1278.982 where: short stacking energy: -521.521 Base-Backbone interact. energy: -1.397 local terms energy: -539.694687 where: bonds (distance) C4'-P energy: -96.402 bonds (distance) P-C4' energy: -102.178 flat angles C4'-P-C4' energy: -120.394 flat angles P-C4'-P energy: -84.115 tors. eta vs tors. theta energy: -136.606 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1693.470473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.470473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.994090 (E_RNA) where: Base-Base interactions energy: -1229.042 where: short stacking energy: -513.389 Base-Backbone interact. energy: 0.079 local terms energy: -472.030994 where: bonds (distance) C4'-P energy: -81.092 bonds (distance) P-C4' energy: -83.154 flat angles C4'-P-C4' energy: -110.894 flat angles P-C4'-P energy: -69.005 tors. eta vs tors. theta energy: -127.886 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1639.898528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.898528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.371553 (E_RNA) where: Base-Base interactions energy: -1200.341 where: short stacking energy: -496.740 Base-Backbone interact. energy: -1.407 local terms energy: -447.623652 where: bonds (distance) C4'-P energy: -96.394 bonds (distance) P-C4' energy: -81.515 flat angles C4'-P-C4' energy: -98.057 flat angles P-C4'-P energy: -57.086 tors. eta vs tors. theta energy: -114.573 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1483.580347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.580347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.376350 (E_RNA) where: Base-Base interactions energy: -1044.795 where: short stacking energy: -448.024 Base-Backbone interact. energy: 1.572 local terms energy: -447.153398 where: bonds (distance) C4'-P energy: -99.030 bonds (distance) P-C4' energy: -91.891 flat angles C4'-P-C4' energy: -94.597 flat angles P-C4'-P energy: -62.982 tors. eta vs tors. theta energy: -98.653 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1488.549346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.549346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.037509 (E_RNA) where: Base-Base interactions energy: -1070.967 where: short stacking energy: -429.442 Base-Backbone interact. energy: -2.490 local terms energy: -427.580586 where: bonds (distance) C4'-P energy: -89.374 bonds (distance) P-C4' energy: -79.153 flat angles C4'-P-C4' energy: -97.997 flat angles P-C4'-P energy: -58.195 tors. eta vs tors. theta energy: -102.861 Dist. restrs. and SS energy: 12.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2118.862540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.862540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.169030 (E_RNA) where: Base-Base interactions energy: -1520.490 where: short stacking energy: -616.873 Base-Backbone interact. energy: -1.212 local terms energy: -601.466845 where: bonds (distance) C4'-P energy: -103.608 bonds (distance) P-C4' energy: -114.766 flat angles C4'-P-C4' energy: -128.361 flat angles P-C4'-P energy: -83.927 tors. eta vs tors. theta energy: -170.806 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2028.380126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.380126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.439762 (E_RNA) where: Base-Base interactions energy: -1440.389 where: short stacking energy: -594.983 Base-Backbone interact. energy: -0.377 local terms energy: -592.673020 where: bonds (distance) C4'-P energy: -114.914 bonds (distance) P-C4' energy: -115.020 flat angles C4'-P-C4' energy: -125.420 flat angles P-C4'-P energy: -77.328 tors. eta vs tors. theta energy: -159.991 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2044.008213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.008213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.004642 (E_RNA) where: Base-Base interactions energy: -1462.990 where: short stacking energy: -633.854 Base-Backbone interact. energy: -1.219 local terms energy: -585.795774 where: bonds (distance) C4'-P energy: -102.895 bonds (distance) P-C4' energy: -101.552 flat angles C4'-P-C4' energy: -120.478 flat angles P-C4'-P energy: -86.478 tors. eta vs tors. theta energy: -174.393 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1975.336453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.336453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.326520 (E_RNA) where: Base-Base interactions energy: -1436.300 where: short stacking energy: -601.480 Base-Backbone interact. energy: -2.718 local terms energy: -546.309327 where: bonds (distance) C4'-P energy: -82.321 bonds (distance) P-C4' energy: -110.518 flat angles C4'-P-C4' energy: -123.298 flat angles P-C4'-P energy: -75.259 tors. eta vs tors. theta energy: -154.914 Dist. restrs. and SS energy: 9.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1904.245813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.245813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.672661 (E_RNA) where: Base-Base interactions energy: -1363.871 where: short stacking energy: -563.177 Base-Backbone interact. energy: -3.828 local terms energy: -543.973908 where: bonds (distance) C4'-P energy: -110.679 bonds (distance) P-C4' energy: -92.564 flat angles C4'-P-C4' energy: -117.770 flat angles P-C4'-P energy: -69.701 tors. eta vs tors. theta energy: -153.259 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1838.200657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.200657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.268829 (E_RNA) where: Base-Base interactions energy: -1334.714 where: short stacking energy: -544.474 Base-Backbone interact. energy: 0.336 local terms energy: -510.891611 where: bonds (distance) C4'-P energy: -95.316 bonds (distance) P-C4' energy: -103.521 flat angles C4'-P-C4' energy: -109.096 flat angles P-C4'-P energy: -62.564 tors. eta vs tors. theta energy: -140.395 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: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1716.208864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.208864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.488118 (E_RNA) where: Base-Base interactions energy: -1258.408 where: short stacking energy: -512.157 Base-Backbone interact. energy: -2.333 local terms energy: -462.746784 where: bonds (distance) C4'-P energy: -99.415 bonds (distance) P-C4' energy: -73.620 flat angles C4'-P-C4' energy: -100.985 flat angles P-C4'-P energy: -62.229 tors. eta vs tors. theta energy: -126.498 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: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1653.560370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.560370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.424826 (E_RNA) where: Base-Base interactions energy: -1164.614 where: short stacking energy: -510.676 Base-Backbone interact. energy: 0.173 local terms energy: -496.984194 where: bonds (distance) C4'-P energy: -114.012 bonds (distance) P-C4' energy: -99.483 flat angles C4'-P-C4' energy: -91.900 flat angles P-C4'-P energy: -70.867 tors. eta vs tors. theta energy: -120.723 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1551.658082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.658082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.833872 (E_RNA) where: Base-Base interactions energy: -1111.763 where: short stacking energy: -475.089 Base-Backbone interact. energy: -0.516 local terms energy: -453.555769 where: bonds (distance) C4'-P energy: -84.169 bonds (distance) P-C4' energy: -99.808 flat angles C4'-P-C4' energy: -99.269 flat angles P-C4'-P energy: -63.916 tors. eta vs tors. theta energy: -106.394 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: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1456.226667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.226667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.853557 (E_RNA) where: Base-Base interactions energy: -1040.050 where: short stacking energy: -434.653 Base-Backbone interact. energy: -0.789 local terms energy: -425.014378 where: bonds (distance) C4'-P energy: -83.186 bonds (distance) P-C4' energy: -102.023 flat angles C4'-P-C4' energy: -94.241 flat angles P-C4'-P energy: -64.080 tors. eta vs tors. theta energy: -81.485 Dist. restrs. and SS energy: 9.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2115.879009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.879009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.190344 (E_RNA) where: Base-Base interactions energy: -1523.514 where: short stacking energy: -635.163 Base-Backbone interact. energy: -2.945 local terms energy: -593.731622 where: bonds (distance) C4'-P energy: -95.596 bonds (distance) P-C4' energy: -126.088 flat angles C4'-P-C4' energy: -132.060 flat angles P-C4'-P energy: -74.254 tors. eta vs tors. theta energy: -165.734 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2041.130969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.130969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.056342 (E_RNA) where: Base-Base interactions energy: -1457.483 where: short stacking energy: -594.487 Base-Backbone interact. energy: -2.869 local terms energy: -586.704076 where: bonds (distance) C4'-P energy: -102.593 bonds (distance) P-C4' energy: -117.113 flat angles C4'-P-C4' energy: -125.934 flat angles P-C4'-P energy: -74.582 tors. eta vs tors. theta energy: -166.483 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2093.242362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.242362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.563902 (E_RNA) where: Base-Base interactions energy: -1484.166 where: short stacking energy: -636.501 Base-Backbone interact. energy: -2.155 local terms energy: -611.242426 where: bonds (distance) C4'-P energy: -116.847 bonds (distance) P-C4' energy: -98.712 flat angles C4'-P-C4' energy: -127.619 flat angles P-C4'-P energy: -84.417 tors. eta vs tors. theta energy: -183.648 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1948.465563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.465563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.799015 (E_RNA) where: Base-Base interactions energy: -1393.482 where: short stacking energy: -581.343 Base-Backbone interact. energy: -1.352 local terms energy: -559.964775 where: bonds (distance) C4'-P energy: -98.869 bonds (distance) P-C4' energy: -116.702 flat angles C4'-P-C4' energy: -121.975 flat angles P-C4'-P energy: -75.712 tors. eta vs tors. theta energy: -146.708 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1923.124028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.124028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.208288 (E_RNA) where: Base-Base interactions energy: -1382.211 where: short stacking energy: -587.025 Base-Backbone interact. energy: 2.384 local terms energy: -554.380925 where: bonds (distance) C4'-P energy: -91.755 bonds (distance) P-C4' energy: -118.641 flat angles C4'-P-C4' energy: -128.454 flat angles P-C4'-P energy: -67.748 tors. eta vs tors. theta energy: -147.782 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1837.126069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.126069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.183086 (E_RNA) where: Base-Base interactions energy: -1305.541 where: short stacking energy: -536.405 Base-Backbone interact. energy: 2.469 local terms energy: -542.111408 where: bonds (distance) C4'-P energy: -106.712 bonds (distance) P-C4' energy: -101.547 flat angles C4'-P-C4' energy: -99.027 flat angles P-C4'-P energy: -88.211 tors. eta vs tors. theta energy: -146.615 Dist. restrs. and SS energy: 8.057 (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: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1739.139178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.139178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.345268 (E_RNA) where: Base-Base interactions energy: -1248.187 where: short stacking energy: -511.920 Base-Backbone interact. energy: -0.917 local terms energy: -497.240873 where: bonds (distance) C4'-P energy: -102.326 bonds (distance) P-C4' energy: -109.212 flat angles C4'-P-C4' energy: -91.405 flat angles P-C4'-P energy: -61.571 tors. eta vs tors. theta energy: -132.726 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1643.802515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.802515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.800350 (E_RNA) where: Base-Base interactions energy: -1218.891 where: short stacking energy: -505.073 Base-Backbone interact. energy: 0.533 local terms energy: -435.441839 where: bonds (distance) C4'-P energy: -82.326 bonds (distance) P-C4' energy: -84.198 flat angles C4'-P-C4' energy: -106.378 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -117.142 Dist. restrs. and SS energy: 9.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1596.032641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.032641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.169916 (E_RNA) where: Base-Base interactions energy: -1154.122 where: short stacking energy: -473.517 Base-Backbone interact. energy: -2.518 local terms energy: -448.530113 where: bonds (distance) C4'-P energy: -94.426 bonds (distance) P-C4' energy: -97.598 flat angles C4'-P-C4' energy: -101.281 flat angles P-C4'-P energy: -51.756 tors. eta vs tors. theta energy: -103.469 Dist. restrs. and SS energy: 9.137 (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: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1457.766516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.766516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.987751 (E_RNA) where: Base-Base interactions energy: -1031.848 where: short stacking energy: -418.223 Base-Backbone interact. energy: 0.362 local terms energy: -433.501477 where: bonds (distance) C4'-P energy: -75.898 bonds (distance) P-C4' energy: -102.867 flat angles C4'-P-C4' energy: -91.440 flat angles P-C4'-P energy: -54.283 tors. eta vs tors. theta energy: -109.014 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: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2146.556583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.556583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.859498 (E_RNA) where: Base-Base interactions energy: -1542.074 where: short stacking energy: -624.197 Base-Backbone interact. energy: -2.694 local terms energy: -607.090896 where: bonds (distance) C4'-P energy: -111.219 bonds (distance) P-C4' energy: -123.225 flat angles C4'-P-C4' energy: -125.629 flat angles P-C4'-P energy: -80.135 tors. eta vs tors. theta energy: -166.883 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: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2050.030424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.030424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.407618 (E_RNA) where: Base-Base interactions energy: -1455.947 where: short stacking energy: -605.765 Base-Backbone interact. energy: -3.401 local terms energy: -594.059767 where: bonds (distance) C4'-P energy: -103.774 bonds (distance) P-C4' energy: -108.821 flat angles C4'-P-C4' energy: -131.983 flat angles P-C4'-P energy: -79.664 tors. eta vs tors. theta energy: -169.818 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2033.321116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.321116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.399850 (E_RNA) where: Base-Base interactions energy: -1451.553 where: short stacking energy: -615.648 Base-Backbone interact. energy: 8.991 local terms energy: -594.837847 where: bonds (distance) C4'-P energy: -106.278 bonds (distance) P-C4' energy: -113.764 flat angles C4'-P-C4' energy: -119.630 flat angles P-C4'-P energy: -81.184 tors. eta vs tors. theta energy: -173.982 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1933.785828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.785828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.790081 (E_RNA) where: Base-Base interactions energy: -1374.924 where: short stacking energy: -562.389 Base-Backbone interact. energy: -2.977 local terms energy: -563.889692 where: bonds (distance) C4'-P energy: -101.643 bonds (distance) P-C4' energy: -104.937 flat angles C4'-P-C4' energy: -131.125 flat angles P-C4'-P energy: -85.218 tors. eta vs tors. theta energy: -140.966 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1922.031596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.031596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.170596 (E_RNA) where: Base-Base interactions energy: -1381.167 where: short stacking energy: -569.719 Base-Backbone interact. energy: -2.646 local terms energy: -549.358197 where: bonds (distance) C4'-P energy: -99.893 bonds (distance) P-C4' energy: -92.126 flat angles C4'-P-C4' energy: -123.860 flat angles P-C4'-P energy: -80.095 tors. eta vs tors. theta energy: -153.384 Dist. restrs. and SS energy: 11.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1862.323383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.323383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.238839 (E_RNA) where: Base-Base interactions energy: -1349.755 where: short stacking energy: -551.563 Base-Backbone interact. energy: -2.988 local terms energy: -517.496085 where: bonds (distance) C4'-P energy: -97.294 bonds (distance) P-C4' energy: -98.523 flat angles C4'-P-C4' energy: -112.460 flat angles P-C4'-P energy: -71.017 tors. eta vs tors. theta energy: -138.203 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1738.433560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.433560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.327821 (E_RNA) where: Base-Base interactions energy: -1236.714 where: short stacking energy: -532.101 Base-Backbone interact. energy: -5.160 local terms energy: -500.454366 where: bonds (distance) C4'-P energy: -90.267 bonds (distance) P-C4' energy: -110.363 flat angles C4'-P-C4' energy: -105.704 flat angles P-C4'-P energy: -67.179 tors. eta vs tors. theta energy: -126.942 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1733.241262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.241262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.148096 (E_RNA) where: Base-Base interactions energy: -1279.206 where: short stacking energy: -519.241 Base-Backbone interact. energy: 1.471 local terms energy: -468.412888 where: bonds (distance) C4'-P energy: -81.244 bonds (distance) P-C4' energy: -93.266 flat angles C4'-P-C4' energy: -104.562 flat angles P-C4'-P energy: -58.055 tors. eta vs tors. theta energy: -131.286 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1583.038356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.038356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.160804 (E_RNA) where: Base-Base interactions energy: -1161.263 where: short stacking energy: -482.174 Base-Backbone interact. energy: 1.259 local terms energy: -442.156457 where: bonds (distance) C4'-P energy: -83.902 bonds (distance) P-C4' energy: -91.036 flat angles C4'-P-C4' energy: -95.758 flat angles P-C4'-P energy: -57.137 tors. eta vs tors. theta energy: -114.323 Dist. restrs. and SS energy: 19.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1415.978145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.978145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.547275 (E_RNA) where: Base-Base interactions energy: -1019.590 where: short stacking energy: -411.803 Base-Backbone interact. energy: 1.064 local terms energy: -407.021157 where: bonds (distance) C4'-P energy: -74.713 bonds (distance) P-C4' energy: -91.371 flat angles C4'-P-C4' energy: -98.759 flat angles P-C4'-P energy: -51.175 tors. eta vs tors. theta energy: -91.004 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: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2135.199979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.199979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.876818 (E_RNA) where: Base-Base interactions energy: -1532.326 where: short stacking energy: -644.968 Base-Backbone interact. energy: -1.146 local terms energy: -606.405021 where: bonds (distance) C4'-P energy: -109.556 bonds (distance) P-C4' energy: -101.497 flat angles C4'-P-C4' energy: -129.274 flat angles P-C4'-P energy: -91.822 tors. eta vs tors. theta energy: -174.256 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2070.783963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.783963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.769508 (E_RNA) where: Base-Base interactions energy: -1460.769 where: short stacking energy: -603.820 Base-Backbone interact. energy: -0.061 local terms energy: -614.939917 where: bonds (distance) C4'-P energy: -123.033 bonds (distance) P-C4' energy: -115.425 flat angles C4'-P-C4' energy: -123.037 flat angles P-C4'-P energy: -83.142 tors. eta vs tors. theta energy: -170.303 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2032.203680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.203680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.557690 (E_RNA) where: Base-Base interactions energy: -1482.571 where: short stacking energy: -602.337 Base-Backbone interact. energy: 7.921 local terms energy: -561.908262 where: bonds (distance) C4'-P energy: -98.298 bonds (distance) P-C4' energy: -109.190 flat angles C4'-P-C4' energy: -123.986 flat angles P-C4'-P energy: -67.394 tors. eta vs tors. theta energy: -163.040 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1942.971090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.971090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.225655 (E_RNA) where: Base-Base interactions energy: -1384.143 where: short stacking energy: -557.430 Base-Backbone interact. energy: -2.535 local terms energy: -563.547321 where: bonds (distance) C4'-P energy: -116.682 bonds (distance) P-C4' energy: -100.686 flat angles C4'-P-C4' energy: -126.494 flat angles P-C4'-P energy: -81.668 tors. eta vs tors. theta energy: -138.018 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1933.128151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.128151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.088881 (E_RNA) where: Base-Base interactions energy: -1414.182 where: short stacking energy: -605.104 Base-Backbone interact. energy: 1.146 local terms energy: -533.053027 where: bonds (distance) C4'-P energy: -95.756 bonds (distance) P-C4' energy: -94.872 flat angles C4'-P-C4' energy: -113.000 flat angles P-C4'-P energy: -78.114 tors. eta vs tors. theta energy: -151.311 Dist. restrs. and SS energy: 12.961 (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: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1856.828762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.828762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.684840 (E_RNA) where: Base-Base interactions energy: -1328.068 where: short stacking energy: -534.908 Base-Backbone interact. energy: -2.687 local terms energy: -536.929226 where: bonds (distance) C4'-P energy: -86.246 bonds (distance) P-C4' energy: -110.920 flat angles C4'-P-C4' energy: -115.407 flat angles P-C4'-P energy: -75.056 tors. eta vs tors. theta energy: -149.301 Dist. restrs. and SS energy: 10.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1728.667986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.667986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.897547 (E_RNA) where: Base-Base interactions energy: -1243.070 where: short stacking energy: -507.516 Base-Backbone interact. energy: -3.041 local terms energy: -485.786916 where: bonds (distance) C4'-P energy: -84.766 bonds (distance) P-C4' energy: -97.979 flat angles C4'-P-C4' energy: -107.203 flat angles P-C4'-P energy: -70.109 tors. eta vs tors. theta energy: -125.729 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1681.445060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.445060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.453157 (E_RNA) where: Base-Base interactions energy: -1202.234 where: short stacking energy: -493.129 Base-Backbone interact. energy: -1.077 local terms energy: -490.142777 where: bonds (distance) C4'-P energy: -107.028 bonds (distance) P-C4' energy: -93.049 flat angles C4'-P-C4' energy: -99.259 flat angles P-C4'-P energy: -68.983 tors. eta vs tors. theta energy: -121.823 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1590.281490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.281490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.104685 (E_RNA) where: Base-Base interactions energy: -1115.410 where: short stacking energy: -465.942 Base-Backbone interact. energy: -1.846 local terms energy: -487.848510 where: bonds (distance) C4'-P energy: -109.093 bonds (distance) P-C4' energy: -85.589 flat angles C4'-P-C4' energy: -102.705 flat angles P-C4'-P energy: -73.176 tors. eta vs tors. theta energy: -117.286 Dist. restrs. and SS energy: 14.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1401.043692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.043692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.486037 (E_RNA) where: Base-Base interactions energy: -1014.247 where: short stacking energy: -427.352 Base-Backbone interact. energy: -0.453 local terms energy: -403.785967 where: bonds (distance) C4'-P energy: -72.291 bonds (distance) P-C4' energy: -94.251 flat angles C4'-P-C4' energy: -84.045 flat angles P-C4'-P energy: -54.126 tors. eta vs tors. theta energy: -99.073 Dist. restrs. and SS energy: 17.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2117.752188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.752188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.067419 (E_RNA) where: Base-Base interactions energy: -1512.709 where: short stacking energy: -645.352 Base-Backbone interact. energy: -2.872 local terms energy: -608.486840 where: bonds (distance) C4'-P energy: -106.708 bonds (distance) P-C4' energy: -111.441 flat angles C4'-P-C4' energy: -128.039 flat angles P-C4'-P energy: -84.493 tors. eta vs tors. theta energy: -177.805 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: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2042.768660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.768660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.909027 (E_RNA) where: Base-Base interactions energy: -1459.079 where: short stacking energy: -594.372 Base-Backbone interact. energy: 1.985 local terms energy: -591.815033 where: bonds (distance) C4'-P energy: -112.487 bonds (distance) P-C4' energy: -104.980 flat angles C4'-P-C4' energy: -128.230 flat angles P-C4'-P energy: -87.791 tors. eta vs tors. theta energy: -158.326 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: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2008.391355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.391355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.530250 (E_RNA) where: Base-Base interactions energy: -1415.110 where: short stacking energy: -596.441 Base-Backbone interact. energy: -3.110 local terms energy: -594.310462 where: bonds (distance) C4'-P energy: -116.361 bonds (distance) P-C4' energy: -110.991 flat angles C4'-P-C4' energy: -125.191 flat angles P-C4'-P energy: -77.849 tors. eta vs tors. theta energy: -163.919 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1962.157521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.157521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.849426 (E_RNA) where: Base-Base interactions energy: -1426.310 where: short stacking energy: -591.940 Base-Backbone interact. energy: -2.944 local terms energy: -543.595198 where: bonds (distance) C4'-P energy: -90.284 bonds (distance) P-C4' energy: -101.754 flat angles C4'-P-C4' energy: -125.136 flat angles P-C4'-P energy: -74.206 tors. eta vs tors. theta energy: -152.215 Dist. restrs. and SS energy: 10.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1906.388839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.388839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.910382 (E_RNA) where: Base-Base interactions energy: -1387.559 where: short stacking energy: -588.691 Base-Backbone interact. energy: -0.192 local terms energy: -531.159796 where: bonds (distance) C4'-P energy: -92.886 bonds (distance) P-C4' energy: -98.403 flat angles C4'-P-C4' energy: -112.304 flat angles P-C4'-P energy: -76.561 tors. eta vs tors. theta energy: -151.007 Dist. restrs. and SS energy: 12.522 (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: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1856.615583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.615583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.263115 (E_RNA) where: Base-Base interactions energy: -1318.492 where: short stacking energy: -530.023 Base-Backbone interact. energy: -3.007 local terms energy: -544.764493 where: bonds (distance) C4'-P energy: -105.942 bonds (distance) P-C4' energy: -106.042 flat angles C4'-P-C4' energy: -115.776 flat angles P-C4'-P energy: -82.917 tors. eta vs tors. theta energy: -134.087 Dist. restrs. and SS energy: 9.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1718.014553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.014553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.466878 (E_RNA) where: Base-Base interactions energy: -1243.852 where: short stacking energy: -517.942 Base-Backbone interact. energy: -1.868 local terms energy: -480.746461 where: bonds (distance) C4'-P energy: -87.337 bonds (distance) P-C4' energy: -97.334 flat angles C4'-P-C4' energy: -115.034 flat angles P-C4'-P energy: -61.130 tors. eta vs tors. theta energy: -119.912 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1657.921560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.921560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.436765 (E_RNA) where: Base-Base interactions energy: -1195.850 where: short stacking energy: -508.842 Base-Backbone interact. energy: -2.991 local terms energy: -471.596553 where: bonds (distance) C4'-P energy: -84.704 bonds (distance) P-C4' energy: -91.324 flat angles C4'-P-C4' energy: -111.244 flat angles P-C4'-P energy: -56.626 tors. eta vs tors. theta energy: -127.698 Dist. restrs. and SS energy: 12.515 (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: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1607.445986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.445986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.038352 (E_RNA) where: Base-Base interactions energy: -1174.593 where: short stacking energy: -490.106 Base-Backbone interact. energy: 0.567 local terms energy: -450.012335 where: bonds (distance) C4'-P energy: -84.418 bonds (distance) P-C4' energy: -88.115 flat angles C4'-P-C4' energy: -104.706 flat angles P-C4'-P energy: -56.433 tors. eta vs tors. theta energy: -116.341 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: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1417.034974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.034974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.893058 (E_RNA) where: Base-Base interactions energy: -1046.317 where: short stacking energy: -421.120 Base-Backbone interact. energy: 2.844 local terms energy: -385.419727 where: bonds (distance) C4'-P energy: -91.732 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -99.702 flat angles P-C4'-P energy: -50.366 tors. eta vs tors. theta energy: -82.156 Dist. restrs. and SS energy: 11.858 (S_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: -2140.662610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.662610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.335030 (E_RNA) where: Base-Base interactions energy: -1534.853 where: short stacking energy: -637.266 Base-Backbone interact. energy: 5.388 local terms energy: -615.870728 where: bonds (distance) C4'-P energy: -110.356 bonds (distance) P-C4' energy: -122.053 flat angles C4'-P-C4' energy: -126.817 flat angles P-C4'-P energy: -85.772 tors. eta vs tors. theta energy: -170.872 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2081.505931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.505931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.522417 (E_RNA) where: Base-Base interactions energy: -1479.669 where: short stacking energy: -648.788 Base-Backbone interact. energy: 2.742 local terms energy: -609.595906 where: bonds (distance) C4'-P energy: -102.664 bonds (distance) P-C4' energy: -111.054 flat angles C4'-P-C4' energy: -132.971 flat angles P-C4'-P energy: -88.320 tors. eta vs tors. theta energy: -174.588 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: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2016.802590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.802590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.765954 (E_RNA) where: Base-Base interactions energy: -1429.008 where: short stacking energy: -590.054 Base-Backbone interact. energy: -3.072 local terms energy: -591.686330 where: bonds (distance) C4'-P energy: -111.528 bonds (distance) P-C4' energy: -100.656 flat angles C4'-P-C4' energy: -132.518 flat angles P-C4'-P energy: -89.310 tors. eta vs tors. theta energy: -157.675 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1947.340859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.340859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.763244 (E_RNA) where: Base-Base interactions energy: -1406.628 where: short stacking energy: -574.605 Base-Backbone interact. energy: -0.420 local terms energy: -549.716007 where: bonds (distance) C4'-P energy: -93.860 bonds (distance) P-C4' energy: -109.822 flat angles C4'-P-C4' energy: -119.525 flat angles P-C4'-P energy: -76.110 tors. eta vs tors. theta energy: -150.399 Dist. restrs. and SS energy: 9.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1941.320407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.320407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.010539 (E_RNA) where: Base-Base interactions energy: -1406.150 where: short stacking energy: -608.062 Base-Backbone interact. energy: -3.069 local terms energy: -543.791851 where: bonds (distance) C4'-P energy: -89.161 bonds (distance) P-C4' energy: -104.125 flat angles C4'-P-C4' energy: -117.523 flat angles P-C4'-P energy: -74.434 tors. eta vs tors. theta energy: -158.549 Dist. restrs. and SS energy: 11.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1843.536844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.536844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.371904 (E_RNA) where: Base-Base interactions energy: -1316.759 where: short stacking energy: -525.290 Base-Backbone interact. energy: -4.944 local terms energy: -525.669142 where: bonds (distance) C4'-P energy: -101.165 bonds (distance) P-C4' energy: -93.055 flat angles C4'-P-C4' energy: -109.083 flat angles P-C4'-P energy: -85.391 tors. eta vs tors. theta energy: -136.975 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1691.583113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.583113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.835564 (E_RNA) where: Base-Base interactions energy: -1219.611 where: short stacking energy: -489.483 Base-Backbone interact. energy: 2.721 local terms energy: -486.945734 where: bonds (distance) C4'-P energy: -93.833 bonds (distance) P-C4' energy: -99.275 flat angles C4'-P-C4' energy: -110.364 flat angles P-C4'-P energy: -64.362 tors. eta vs tors. theta energy: -119.112 Dist. restrs. and SS energy: 12.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1647.621956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.621956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.059962 (E_RNA) where: Base-Base interactions energy: -1210.031 where: short stacking energy: -486.741 Base-Backbone interact. energy: -1.731 local terms energy: -446.297968 where: bonds (distance) C4'-P energy: -84.985 bonds (distance) P-C4' energy: -85.426 flat angles C4'-P-C4' energy: -95.004 flat angles P-C4'-P energy: -55.998 tors. eta vs tors. theta energy: -124.886 Dist. restrs. and SS energy: 10.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1607.611233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.611233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.033052 (E_RNA) where: Base-Base interactions energy: -1151.689 where: short stacking energy: -477.246 Base-Backbone interact. energy: 0.131 local terms energy: -466.474849 where: bonds (distance) C4'-P energy: -80.915 bonds (distance) P-C4' energy: -93.006 flat angles C4'-P-C4' energy: -105.788 flat angles P-C4'-P energy: -61.004 tors. eta vs tors. theta energy: -125.761 Dist. restrs. and SS energy: 10.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1377.413403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.413403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.099094 (E_RNA) where: Base-Base interactions energy: -996.976 where: short stacking energy: -393.281 Base-Backbone interact. energy: -2.276 local terms energy: -388.847072 where: bonds (distance) C4'-P energy: -70.571 bonds (distance) P-C4' energy: -86.470 flat angles C4'-P-C4' energy: -93.174 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -85.560 Dist. restrs. and SS energy: 10.686 (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: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2137.490936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.490936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.696815 (E_RNA) where: Base-Base interactions energy: -1525.454 where: short stacking energy: -643.723 Base-Backbone interact. energy: 4.342 local terms energy: -622.584650 where: bonds (distance) C4'-P energy: -111.865 bonds (distance) P-C4' energy: -110.932 flat angles C4'-P-C4' energy: -139.729 flat angles P-C4'-P energy: -74.687 tors. eta vs tors. theta energy: -185.373 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: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2066.321828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.321828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.946494 (E_RNA) where: Base-Base interactions energy: -1477.987 where: short stacking energy: -622.646 Base-Backbone interact. energy: -0.200 local terms energy: -591.759945 where: bonds (distance) C4'-P energy: -105.544 bonds (distance) P-C4' energy: -111.770 flat angles C4'-P-C4' energy: -120.177 flat angles P-C4'-P energy: -85.571 tors. eta vs tors. theta energy: -168.697 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2008.642781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.642781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.904433 (E_RNA) where: Base-Base interactions energy: -1441.708 where: short stacking energy: -594.307 Base-Backbone interact. energy: -2.322 local terms energy: -571.874723 where: bonds (distance) C4'-P energy: -110.105 bonds (distance) P-C4' energy: -110.339 flat angles C4'-P-C4' energy: -112.920 flat angles P-C4'-P energy: -68.202 tors. eta vs tors. theta energy: -170.309 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1947.820845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.820845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.150122 (E_RNA) where: Base-Base interactions energy: -1401.842 where: short stacking energy: -566.947 Base-Backbone interact. energy: -3.413 local terms energy: -553.894565 where: bonds (distance) C4'-P energy: -107.236 bonds (distance) P-C4' energy: -108.289 flat angles C4'-P-C4' energy: -125.351 flat angles P-C4'-P energy: -65.669 tors. eta vs tors. theta energy: -147.350 Dist. restrs. and SS energy: 11.329 (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: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1860.249429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.249429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.552618 (E_RNA) where: Base-Base interactions energy: -1334.001 where: short stacking energy: -542.382 Base-Backbone interact. energy: -0.081 local terms energy: -533.471005 where: bonds (distance) C4'-P energy: -101.132 bonds (distance) P-C4' energy: -104.060 flat angles C4'-P-C4' energy: -119.912 flat angles P-C4'-P energy: -69.924 tors. eta vs tors. theta energy: -138.443 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1816.203518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.203518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.694255 (E_RNA) where: Base-Base interactions energy: -1298.038 where: short stacking energy: -548.716 Base-Backbone interact. energy: -1.060 local terms energy: -524.596398 where: bonds (distance) C4'-P energy: -94.268 bonds (distance) P-C4' energy: -102.009 flat angles C4'-P-C4' energy: -113.309 flat angles P-C4'-P energy: -68.005 tors. eta vs tors. theta energy: -147.005 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: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1649.989405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.989405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.575498 (E_RNA) where: Base-Base interactions energy: -1176.436 where: short stacking energy: -513.247 Base-Backbone interact. energy: -3.896 local terms energy: -482.243270 where: bonds (distance) C4'-P energy: -95.908 bonds (distance) P-C4' energy: -94.639 flat angles C4'-P-C4' energy: -92.418 flat angles P-C4'-P energy: -70.840 tors. eta vs tors. theta energy: -128.439 Dist. restrs. and SS energy: 12.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1623.346390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.346390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.344765 (E_RNA) where: Base-Base interactions energy: -1200.300 where: short stacking energy: -487.470 Base-Backbone interact. energy: -0.924 local terms energy: -432.120726 where: bonds (distance) C4'-P energy: -81.908 bonds (distance) P-C4' energy: -82.989 flat angles C4'-P-C4' energy: -100.732 flat angles P-C4'-P energy: -59.781 tors. eta vs tors. theta energy: -106.712 Dist. restrs. and SS energy: 9.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1603.687315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.687315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.584014 (E_RNA) where: Base-Base interactions energy: -1153.428 where: short stacking energy: -470.351 Base-Backbone interact. energy: -1.452 local terms energy: -457.704098 where: bonds (distance) C4'-P energy: -91.065 bonds (distance) P-C4' energy: -94.901 flat angles C4'-P-C4' energy: -99.693 flat angles P-C4'-P energy: -63.695 tors. eta vs tors. theta energy: -108.350 Dist. restrs. and SS energy: 8.897 (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: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1412.843233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.843233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.958851 (E_RNA) where: Base-Base interactions energy: -1012.177 where: short stacking energy: -427.979 Base-Backbone interact. energy: -1.862 local terms energy: -415.919372 where: bonds (distance) C4'-P energy: -82.075 bonds (distance) P-C4' energy: -84.053 flat angles C4'-P-C4' energy: -108.637 flat angles P-C4'-P energy: -49.741 tors. eta vs tors. theta energy: -91.412 Dist. restrs. and SS energy: 17.116 (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: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2146.406675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.406675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.592328 (E_RNA) where: Base-Base interactions energy: -1550.213 where: short stacking energy: -648.911 Base-Backbone interact. energy: -3.109 local terms energy: -598.270614 where: bonds (distance) C4'-P energy: -105.325 bonds (distance) P-C4' energy: -106.587 flat angles C4'-P-C4' energy: -122.148 flat angles P-C4'-P energy: -82.442 tors. eta vs tors. theta energy: -181.769 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2085.308089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.308089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.878821 (E_RNA) where: Base-Base interactions energy: -1462.545 where: short stacking energy: -647.190 Base-Backbone interact. energy: -0.730 local terms energy: -625.603685 where: bonds (distance) C4'-P energy: -108.671 bonds (distance) P-C4' energy: -116.280 flat angles C4'-P-C4' energy: -130.166 flat angles P-C4'-P energy: -92.777 tors. eta vs tors. theta energy: -177.710 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2008.195604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.195604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.468155 (E_RNA) where: Base-Base interactions energy: -1450.714 where: short stacking energy: -595.471 Base-Backbone interact. energy: 2.134 local terms energy: -568.887688 where: bonds (distance) C4'-P energy: -98.624 bonds (distance) P-C4' energy: -106.700 flat angles C4'-P-C4' energy: -116.654 flat angles P-C4'-P energy: -88.473 tors. eta vs tors. theta energy: -158.436 Dist. restrs. and SS energy: 9.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1964.140482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.140482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.238796 (E_RNA) where: Base-Base interactions energy: -1441.925 where: short stacking energy: -580.468 Base-Backbone interact. energy: -3.992 local terms energy: -528.322407 where: bonds (distance) C4'-P energy: -92.398 bonds (distance) P-C4' energy: -97.563 flat angles C4'-P-C4' energy: -111.360 flat angles P-C4'-P energy: -83.478 tors. eta vs tors. theta energy: -143.524 Dist. restrs. and SS energy: 10.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1834.873455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.873455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.287831 (E_RNA) where: Base-Base interactions energy: -1308.908 where: short stacking energy: -529.172 Base-Backbone interact. energy: -1.932 local terms energy: -533.447362 where: bonds (distance) C4'-P energy: -105.797 bonds (distance) P-C4' energy: -96.549 flat angles C4'-P-C4' energy: -118.976 flat angles P-C4'-P energy: -77.902 tors. eta vs tors. theta energy: -134.223 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: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1848.387371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.387371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.995735 (E_RNA) where: Base-Base interactions energy: -1333.380 where: short stacking energy: -529.845 Base-Backbone interact. energy: -1.318 local terms energy: -519.297557 where: bonds (distance) C4'-P energy: -92.688 bonds (distance) P-C4' energy: -101.416 flat angles C4'-P-C4' energy: -104.563 flat angles P-C4'-P energy: -85.028 tors. eta vs tors. theta energy: -135.602 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1696.526754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.526754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.846087 (E_RNA) where: Base-Base interactions energy: -1219.618 where: short stacking energy: -511.186 Base-Backbone interact. energy: 0.014 local terms energy: -492.241961 where: bonds (distance) C4'-P energy: -83.985 bonds (distance) P-C4' energy: -107.903 flat angles C4'-P-C4' energy: -102.944 flat angles P-C4'-P energy: -66.798 tors. eta vs tors. theta energy: -130.613 Dist. restrs. and SS energy: 15.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1639.559645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.559645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.246134 (E_RNA) where: Base-Base interactions energy: -1171.466 where: short stacking energy: -489.886 Base-Backbone interact. energy: -1.014 local terms energy: -472.766337 where: bonds (distance) C4'-P energy: -98.655 bonds (distance) P-C4' energy: -93.296 flat angles C4'-P-C4' energy: -101.204 flat angles P-C4'-P energy: -60.197 tors. eta vs tors. theta energy: -119.415 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1572.529242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.529242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.589147 (E_RNA) where: Base-Base interactions energy: -1153.840 where: short stacking energy: -471.724 Base-Backbone interact. energy: 2.245 local terms energy: -431.993761 where: bonds (distance) C4'-P energy: -89.632 bonds (distance) P-C4' energy: -73.934 flat angles C4'-P-C4' energy: -101.096 flat angles P-C4'-P energy: -50.296 tors. eta vs tors. theta energy: -117.036 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: 103 Temperature: 1.350000 Total energy: -1367.308659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.308659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.140823 (E_RNA) where: Base-Base interactions energy: -984.636 where: short stacking energy: -422.284 Base-Backbone interact. energy: 1.981 local terms energy: -399.485791 where: bonds (distance) C4'-P energy: -82.165 bonds (distance) P-C4' energy: -85.332 flat angles C4'-P-C4' energy: -95.074 flat angles P-C4'-P energy: -53.241 tors. eta vs tors. theta energy: -83.674 Dist. restrs. and SS energy: 14.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2137.656636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.656636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.549144 (E_RNA) where: Base-Base interactions energy: -1519.008 where: short stacking energy: -658.132 Base-Backbone interact. energy: -1.371 local terms energy: -621.170590 where: bonds (distance) C4'-P energy: -113.141 bonds (distance) P-C4' energy: -107.794 flat angles C4'-P-C4' energy: -126.542 flat angles P-C4'-P energy: -91.509 tors. eta vs tors. theta energy: -182.185 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2094.000237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.000237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.865783 (E_RNA) where: Base-Base interactions energy: -1496.510 where: short stacking energy: -610.115 Base-Backbone interact. energy: -2.280 local terms energy: -602.076195 where: bonds (distance) C4'-P energy: -123.399 bonds (distance) P-C4' energy: -110.707 flat angles C4'-P-C4' energy: -119.245 flat angles P-C4'-P energy: -80.616 tors. eta vs tors. theta energy: -168.109 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1997.090534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.090534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.136082 (E_RNA) where: Base-Base interactions energy: -1436.603 where: short stacking energy: -583.868 Base-Backbone interact. energy: -1.144 local terms energy: -567.388712 where: bonds (distance) C4'-P energy: -99.702 bonds (distance) P-C4' energy: -98.652 flat angles C4'-P-C4' energy: -120.215 flat angles P-C4'-P energy: -82.872 tors. eta vs tors. theta energy: -165.948 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1987.484344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.484344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.496674 (E_RNA) where: Base-Base interactions energy: -1432.716 where: short stacking energy: -588.065 Base-Backbone interact. energy: 0.803 local terms energy: -561.583927 where: bonds (distance) C4'-P energy: -93.009 bonds (distance) P-C4' energy: -117.689 flat angles C4'-P-C4' energy: -123.613 flat angles P-C4'-P energy: -75.361 tors. eta vs tors. theta energy: -151.912 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1905.529150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.529150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.314646 (E_RNA) where: Base-Base interactions energy: -1374.991 where: short stacking energy: -566.087 Base-Backbone interact. energy: -3.027 local terms energy: -533.297099 where: bonds (distance) C4'-P energy: -97.365 bonds (distance) P-C4' energy: -105.752 flat angles C4'-P-C4' energy: -106.498 flat angles P-C4'-P energy: -78.708 tors. eta vs tors. theta energy: -144.973 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1803.368132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.368132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.887524 (E_RNA) where: Base-Base interactions energy: -1301.817 where: short stacking energy: -530.333 Base-Backbone interact. energy: -1.846 local terms energy: -514.224503 where: bonds (distance) C4'-P energy: -96.313 bonds (distance) P-C4' energy: -92.633 flat angles C4'-P-C4' energy: -113.128 flat angles P-C4'-P energy: -77.634 tors. eta vs tors. theta energy: -134.517 Dist. restrs. and SS energy: 14.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1691.978628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.978628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.920426 (E_RNA) where: Base-Base interactions energy: -1214.705 where: short stacking energy: -496.870 Base-Backbone interact. energy: -0.940 local terms energy: -485.275814 where: bonds (distance) C4'-P energy: -103.130 bonds (distance) P-C4' energy: -80.265 flat angles C4'-P-C4' energy: -117.619 flat angles P-C4'-P energy: -67.798 tors. eta vs tors. theta energy: -116.464 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1637.062399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.062399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.178794 (E_RNA) where: Base-Base interactions energy: -1173.635 where: short stacking energy: -476.653 Base-Backbone interact. energy: 0.330 local terms energy: -476.874384 where: bonds (distance) C4'-P energy: -83.671 bonds (distance) P-C4' energy: -95.329 flat angles C4'-P-C4' energy: -114.888 flat angles P-C4'-P energy: -74.070 tors. eta vs tors. theta energy: -108.917 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1596.570742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.570742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.265924 (E_RNA) where: Base-Base interactions energy: -1136.206 where: short stacking energy: -457.111 Base-Backbone interact. energy: -1.543 local terms energy: -472.516379 where: bonds (distance) C4'-P energy: -85.029 bonds (distance) P-C4' energy: -104.870 flat angles C4'-P-C4' energy: -103.713 flat angles P-C4'-P energy: -65.500 tors. eta vs tors. theta energy: -113.405 Dist. restrs. and SS energy: 13.695 (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: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1370.176826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.176826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.234700 (E_RNA) where: Base-Base interactions energy: -989.868 where: short stacking energy: -415.862 Base-Backbone interact. energy: -1.585 local terms energy: -386.781708 where: bonds (distance) C4'-P energy: -75.536 bonds (distance) P-C4' energy: -92.547 flat angles C4'-P-C4' energy: -82.545 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -93.572 Dist. restrs. and SS energy: 8.058 (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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2158.793095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.793095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.105276 (E_RNA) where: Base-Base interactions energy: -1531.422 where: short stacking energy: -653.013 Base-Backbone interact. energy: -2.096 local terms energy: -629.586916 where: bonds (distance) C4'-P energy: -113.654 bonds (distance) P-C4' energy: -112.722 flat angles C4'-P-C4' energy: -136.411 flat angles P-C4'-P energy: -83.094 tors. eta vs tors. theta energy: -183.705 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2081.300065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.300065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.854329 (E_RNA) where: Base-Base interactions energy: -1482.350 where: short stacking energy: -608.300 Base-Backbone interact. energy: -1.978 local terms energy: -603.526218 where: bonds (distance) C4'-P energy: -114.358 bonds (distance) P-C4' energy: -118.627 flat angles C4'-P-C4' energy: -117.032 flat angles P-C4'-P energy: -84.483 tors. eta vs tors. theta energy: -169.027 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2036.908663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.908663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.385345 (E_RNA) where: Base-Base interactions energy: -1474.910 where: short stacking energy: -624.470 Base-Backbone interact. energy: -1.875 local terms energy: -567.600026 where: bonds (distance) C4'-P energy: -98.358 bonds (distance) P-C4' energy: -113.222 flat angles C4'-P-C4' energy: -116.543 flat angles P-C4'-P energy: -78.239 tors. eta vs tors. theta energy: -161.238 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2024.938945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.938945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.075159 (E_RNA) where: Base-Base interactions energy: -1444.104 where: short stacking energy: -602.953 Base-Backbone interact. energy: -1.335 local terms energy: -586.636218 where: bonds (distance) C4'-P energy: -110.195 bonds (distance) P-C4' energy: -106.419 flat angles C4'-P-C4' energy: -121.305 flat angles P-C4'-P energy: -87.770 tors. eta vs tors. theta energy: -160.948 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1912.326179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.326179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.600920 (E_RNA) where: Base-Base interactions energy: -1385.179 where: short stacking energy: -566.112 Base-Backbone interact. energy: -1.924 local terms energy: -529.497648 where: bonds (distance) C4'-P energy: -108.404 bonds (distance) P-C4' energy: -89.804 flat angles C4'-P-C4' energy: -110.365 flat angles P-C4'-P energy: -77.127 tors. eta vs tors. theta energy: -143.798 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1819.979763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.979763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.507789 (E_RNA) where: Base-Base interactions energy: -1310.707 where: short stacking energy: -532.590 Base-Backbone interact. energy: -1.089 local terms energy: -516.711355 where: bonds (distance) C4'-P energy: -97.560 bonds (distance) P-C4' energy: -94.761 flat angles C4'-P-C4' energy: -118.004 flat angles P-C4'-P energy: -74.640 tors. eta vs tors. theta energy: -131.746 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1687.628849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.628849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.138286 (E_RNA) where: Base-Base interactions energy: -1191.515 where: short stacking energy: -494.078 Base-Backbone interact. energy: -0.054 local terms energy: -509.569066 where: bonds (distance) C4'-P energy: -88.033 bonds (distance) P-C4' energy: -118.694 flat angles C4'-P-C4' energy: -110.532 flat angles P-C4'-P energy: -74.317 tors. eta vs tors. theta energy: -117.993 Dist. restrs. and SS energy: 13.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1685.233124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.233124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.705043 (E_RNA) where: Base-Base interactions energy: -1231.481 where: short stacking energy: -501.717 Base-Backbone interact. energy: -0.519 local terms energy: -458.705325 where: bonds (distance) C4'-P energy: -73.900 bonds (distance) P-C4' energy: -95.739 flat angles C4'-P-C4' energy: -108.088 flat angles P-C4'-P energy: -71.198 tors. eta vs tors. theta energy: -109.779 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1564.970436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.970436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.994014 (E_RNA) where: Base-Base interactions energy: -1126.764 where: short stacking energy: -448.711 Base-Backbone interact. energy: 1.502 local terms energy: -444.732719 where: bonds (distance) C4'-P energy: -99.027 bonds (distance) P-C4' energy: -85.579 flat angles C4'-P-C4' energy: -106.998 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -115.529 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: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1471.479084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.479084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.967217 (E_RNA) where: Base-Base interactions energy: -1063.649 where: short stacking energy: -462.318 Base-Backbone interact. energy: -1.596 local terms energy: -421.722461 where: bonds (distance) C4'-P energy: -64.870 bonds (distance) P-C4' energy: -75.155 flat angles C4'-P-C4' energy: -111.730 flat angles P-C4'-P energy: -63.482 tors. eta vs tors. theta energy: -106.486 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: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2156.039452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.039452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.961701 (E_RNA) where: Base-Base interactions energy: -1516.637 where: short stacking energy: -666.796 Base-Backbone interact. energy: -4.762 local terms energy: -639.562482 where: bonds (distance) C4'-P energy: -123.358 bonds (distance) P-C4' energy: -113.943 flat angles C4'-P-C4' energy: -130.520 flat angles P-C4'-P energy: -91.260 tors. eta vs tors. theta energy: -180.481 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2114.616102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.616102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.330654 (E_RNA) where: Base-Base interactions energy: -1521.415 where: short stacking energy: -620.830 Base-Backbone interact. energy: -2.029 local terms energy: -595.886537 where: bonds (distance) C4'-P energy: -105.519 bonds (distance) P-C4' energy: -105.837 flat angles C4'-P-C4' energy: -129.545 flat angles P-C4'-P energy: -83.574 tors. eta vs tors. theta energy: -171.411 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2007.173180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.173180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.801709 (E_RNA) where: Base-Base interactions energy: -1439.229 where: short stacking energy: -605.805 Base-Backbone interact. energy: -2.871 local terms energy: -576.701446 where: bonds (distance) C4'-P energy: -101.367 bonds (distance) P-C4' energy: -108.308 flat angles C4'-P-C4' energy: -120.657 flat angles P-C4'-P energy: -82.610 tors. eta vs tors. theta energy: -163.760 Dist. restrs. and SS energy: 11.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2002.755764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.755764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.005724 (E_RNA) where: Base-Base interactions energy: -1445.850 where: short stacking energy: -595.185 Base-Backbone interact. energy: -1.282 local terms energy: -562.872900 where: bonds (distance) C4'-P energy: -97.889 bonds (distance) P-C4' energy: -102.563 flat angles C4'-P-C4' energy: -127.988 flat angles P-C4'-P energy: -75.270 tors. eta vs tors. theta energy: -159.162 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1914.622016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.622016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.540091 (E_RNA) where: Base-Base interactions energy: -1367.908 where: short stacking energy: -561.178 Base-Backbone interact. energy: -2.384 local terms energy: -548.248920 where: bonds (distance) C4'-P energy: -101.383 bonds (distance) P-C4' energy: -94.612 flat angles C4'-P-C4' energy: -129.013 flat angles P-C4'-P energy: -75.516 tors. eta vs tors. theta energy: -147.726 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1795.318313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.318313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.320202 (E_RNA) where: Base-Base interactions energy: -1292.679 where: short stacking energy: -520.609 Base-Backbone interact. energy: -3.326 local terms energy: -510.314540 where: bonds (distance) C4'-P energy: -84.762 bonds (distance) P-C4' energy: -98.639 flat angles C4'-P-C4' energy: -109.875 flat angles P-C4'-P energy: -74.472 tors. eta vs tors. theta energy: -142.568 Dist. restrs. and SS energy: 11.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1701.401623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.401623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.968123 (E_RNA) where: Base-Base interactions energy: -1252.561 where: short stacking energy: -538.128 Base-Backbone interact. energy: -1.151 local terms energy: -457.255913 where: bonds (distance) C4'-P energy: -67.885 bonds (distance) P-C4' energy: -77.402 flat angles C4'-P-C4' energy: -118.762 flat angles P-C4'-P energy: -56.092 tors. eta vs tors. theta energy: -137.114 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: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1657.342655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.342655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.664589 (E_RNA) where: Base-Base interactions energy: -1177.253 where: short stacking energy: -484.233 Base-Backbone interact. energy: -3.136 local terms energy: -483.276361 where: bonds (distance) C4'-P energy: -95.648 bonds (distance) P-C4' energy: -100.111 flat angles C4'-P-C4' energy: -108.757 flat angles P-C4'-P energy: -48.795 tors. eta vs tors. theta energy: -129.966 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: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1569.382523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.382523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.611772 (E_RNA) where: Base-Base interactions energy: -1127.244 where: short stacking energy: -442.971 Base-Backbone interact. energy: 9.686 local terms energy: -458.053969 where: bonds (distance) C4'-P energy: -92.880 bonds (distance) P-C4' energy: -84.891 flat angles C4'-P-C4' energy: -99.972 flat angles P-C4'-P energy: -77.524 tors. eta vs tors. theta energy: -102.787 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1483.961758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.961758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.312947 (E_RNA) where: Base-Base interactions energy: -1060.982 where: short stacking energy: -429.455 Base-Backbone interact. energy: -3.574 local terms energy: -435.756795 where: bonds (distance) C4'-P energy: -87.722 bonds (distance) P-C4' energy: -85.349 flat angles C4'-P-C4' energy: -103.368 flat angles P-C4'-P energy: -66.233 tors. eta vs tors. theta energy: -93.084 Dist. restrs. and SS energy: 16.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2167.304786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.304786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.050651 (E_RNA) where: Base-Base interactions energy: -1524.403 where: short stacking energy: -658.118 Base-Backbone interact. energy: -1.459 local terms energy: -644.188753 where: bonds (distance) C4'-P energy: -110.916 bonds (distance) P-C4' energy: -111.590 flat angles C4'-P-C4' energy: -141.296 flat angles P-C4'-P energy: -91.853 tors. eta vs tors. theta energy: -188.535 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: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2098.252310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.252310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.156812 (E_RNA) where: Base-Base interactions energy: -1532.231 where: short stacking energy: -633.217 Base-Backbone interact. energy: -0.947 local terms energy: -570.979647 where: bonds (distance) C4'-P energy: -92.014 bonds (distance) P-C4' energy: -97.830 flat angles C4'-P-C4' energy: -127.141 flat angles P-C4'-P energy: -84.641 tors. eta vs tors. theta energy: -169.354 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2018.470866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.470866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.895443 (E_RNA) where: Base-Base interactions energy: -1438.629 where: short stacking energy: -609.363 Base-Backbone interact. energy: -1.567 local terms energy: -583.699205 where: bonds (distance) C4'-P energy: -96.338 bonds (distance) P-C4' energy: -108.957 flat angles C4'-P-C4' energy: -130.674 flat angles P-C4'-P energy: -81.865 tors. eta vs tors. theta energy: -165.865 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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1980.367897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.367897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.376711 (E_RNA) where: Base-Base interactions energy: -1440.795 where: short stacking energy: -588.185 Base-Backbone interact. energy: 0.348 local terms energy: -545.929940 where: bonds (distance) C4'-P energy: -95.922 bonds (distance) P-C4' energy: -115.273 flat angles C4'-P-C4' energy: -112.721 flat angles P-C4'-P energy: -73.173 tors. eta vs tors. theta energy: -148.842 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: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1963.832489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.832489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.288353 (E_RNA) where: Base-Base interactions energy: -1415.500 where: short stacking energy: -567.174 Base-Backbone interact. energy: 3.054 local terms energy: -559.841671 where: bonds (distance) C4'-P energy: -105.778 bonds (distance) P-C4' energy: -108.358 flat angles C4'-P-C4' energy: -111.206 flat angles P-C4'-P energy: -74.667 tors. eta vs tors. theta energy: -159.832 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: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1799.386221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.386221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.470052 (E_RNA) where: Base-Base interactions energy: -1298.151 where: short stacking energy: -528.795 Base-Backbone interact. energy: -1.264 local terms energy: -506.055241 where: bonds (distance) C4'-P energy: -92.367 bonds (distance) P-C4' energy: -93.986 flat angles C4'-P-C4' energy: -110.088 flat angles P-C4'-P energy: -76.404 tors. eta vs tors. theta energy: -133.211 Dist. restrs. and SS energy: 6.084 (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: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1707.171465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.171465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.669142 (E_RNA) where: Base-Base interactions energy: -1201.587 where: short stacking energy: -487.305 Base-Backbone interact. energy: -2.719 local terms energy: -520.362683 where: bonds (distance) C4'-P energy: -101.724 bonds (distance) P-C4' energy: -100.950 flat angles C4'-P-C4' energy: -118.578 flat angles P-C4'-P energy: -57.959 tors. eta vs tors. theta energy: -141.152 Dist. restrs. and SS energy: 17.498 (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: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1625.427756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.427756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.397289 (E_RNA) where: Base-Base interactions energy: -1174.444 where: short stacking energy: -500.031 Base-Backbone interact. energy: 2.723 local terms energy: -461.675949 where: bonds (distance) C4'-P energy: -84.789 bonds (distance) P-C4' energy: -86.560 flat angles C4'-P-C4' energy: -117.693 flat angles P-C4'-P energy: -58.049 tors. eta vs tors. theta energy: -114.585 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1548.467014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.467014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.272951 (E_RNA) where: Base-Base interactions energy: -1136.825 where: short stacking energy: -463.426 Base-Backbone interact. energy: -2.072 local terms energy: -416.376545 where: bonds (distance) C4'-P energy: -70.397 bonds (distance) P-C4' energy: -80.163 flat angles C4'-P-C4' energy: -104.916 flat angles P-C4'-P energy: -58.380 tors. eta vs tors. theta energy: -102.520 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1493.457506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.457506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.150354 (E_RNA) where: Base-Base interactions energy: -1060.763 where: short stacking energy: -438.401 Base-Backbone interact. energy: 1.029 local terms energy: -449.416348 where: bonds (distance) C4'-P energy: -101.985 bonds (distance) P-C4' energy: -98.815 flat angles C4'-P-C4' energy: -74.977 flat angles P-C4'-P energy: -64.348 tors. eta vs tors. theta energy: -109.292 Dist. restrs. and SS energy: 15.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2170.138748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.138748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.283776 (E_RNA) where: Base-Base interactions energy: -1545.931 where: short stacking energy: -671.263 Base-Backbone interact. energy: -1.358 local terms energy: -625.994376 where: bonds (distance) C4'-P energy: -118.881 bonds (distance) P-C4' energy: -116.413 flat angles C4'-P-C4' energy: -129.753 flat angles P-C4'-P energy: -84.247 tors. eta vs tors. theta energy: -176.700 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2092.193686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.193686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.899656 (E_RNA) where: Base-Base interactions energy: -1504.956 where: short stacking energy: -615.905 Base-Backbone interact. energy: -0.375 local terms energy: -591.568926 where: bonds (distance) C4'-P energy: -103.135 bonds (distance) P-C4' energy: -103.953 flat angles C4'-P-C4' energy: -125.850 flat angles P-C4'-P energy: -90.817 tors. eta vs tors. theta energy: -167.813 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2007.385109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.385109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.349904 (E_RNA) where: Base-Base interactions energy: -1474.840 where: short stacking energy: -603.349 Base-Backbone interact. energy: -1.509 local terms energy: -538.000861 where: bonds (distance) C4'-P energy: -96.661 bonds (distance) P-C4' energy: -89.931 flat angles C4'-P-C4' energy: -116.676 flat angles P-C4'-P energy: -81.751 tors. eta vs tors. theta energy: -152.982 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1977.148309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.148309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.113217 (E_RNA) where: Base-Base interactions energy: -1439.457 where: short stacking energy: -586.373 Base-Backbone interact. energy: -1.550 local terms energy: -543.105573 where: bonds (distance) C4'-P energy: -95.808 bonds (distance) P-C4' energy: -102.370 flat angles C4'-P-C4' energy: -118.929 flat angles P-C4'-P energy: -66.872 tors. eta vs tors. theta energy: -159.126 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1961.693623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.693623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.929674 (E_RNA) where: Base-Base interactions energy: -1412.767 where: short stacking energy: -607.516 Base-Backbone interact. energy: -0.927 local terms energy: -551.235641 where: bonds (distance) C4'-P energy: -92.503 bonds (distance) P-C4' energy: -108.792 flat angles C4'-P-C4' energy: -114.214 flat angles P-C4'-P energy: -77.361 tors. eta vs tors. theta energy: -158.366 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1818.506926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.506926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.563202 (E_RNA) where: Base-Base interactions energy: -1290.732 where: short stacking energy: -532.975 Base-Backbone interact. energy: -3.948 local terms energy: -530.883565 where: bonds (distance) C4'-P energy: -91.436 bonds (distance) P-C4' energy: -103.627 flat angles C4'-P-C4' energy: -114.546 flat angles P-C4'-P energy: -73.617 tors. eta vs tors. theta energy: -147.657 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1659.948928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.948928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.592890 (E_RNA) where: Base-Base interactions energy: -1188.387 where: short stacking energy: -482.580 Base-Backbone interact. energy: -2.960 local terms energy: -483.246239 where: bonds (distance) C4'-P energy: -92.909 bonds (distance) P-C4' energy: -112.645 flat angles C4'-P-C4' energy: -96.016 flat angles P-C4'-P energy: -55.790 tors. eta vs tors. theta energy: -125.886 Dist. restrs. and SS energy: 14.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1621.574504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.574504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.567526 (E_RNA) where: Base-Base interactions energy: -1186.816 where: short stacking energy: -476.926 Base-Backbone interact. energy: 5.548 local terms energy: -452.299786 where: bonds (distance) C4'-P energy: -96.372 bonds (distance) P-C4' energy: -94.769 flat angles C4'-P-C4' energy: -99.103 flat angles P-C4'-P energy: -47.981 tors. eta vs tors. theta energy: -114.076 Dist. restrs. and SS energy: 11.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1512.893338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.893338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.523498 (E_RNA) where: Base-Base interactions energy: -1111.561 where: short stacking energy: -447.895 Base-Backbone interact. energy: -1.053 local terms energy: -418.909631 where: bonds (distance) C4'-P energy: -89.291 bonds (distance) P-C4' energy: -96.934 flat angles C4'-P-C4' energy: -90.764 flat angles P-C4'-P energy: -51.178 tors. eta vs tors. theta energy: -90.744 Dist. restrs. and SS energy: 18.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1507.657255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.657255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.960874 (E_RNA) where: Base-Base interactions energy: -1082.734 where: short stacking energy: -477.361 Base-Backbone interact. energy: 1.640 local terms energy: -437.866687 where: bonds (distance) C4'-P energy: -81.572 bonds (distance) P-C4' energy: -96.381 flat angles C4'-P-C4' energy: -89.427 flat angles P-C4'-P energy: -64.279 tors. eta vs tors. theta energy: -106.208 Dist. restrs. and SS energy: 11.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2154.396086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.396086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.047928 (E_RNA) where: Base-Base interactions energy: -1545.102 where: short stacking energy: -676.388 Base-Backbone interact. energy: -1.347 local terms energy: -614.599165 where: bonds (distance) C4'-P energy: -106.980 bonds (distance) P-C4' energy: -104.205 flat angles C4'-P-C4' energy: -132.956 flat angles P-C4'-P energy: -83.510 tors. eta vs tors. theta energy: -186.949 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2119.071064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.071064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.019573 (E_RNA) where: Base-Base interactions energy: -1539.418 where: short stacking energy: -624.873 Base-Backbone interact. energy: 0.043 local terms energy: -583.645127 where: bonds (distance) C4'-P energy: -97.784 bonds (distance) P-C4' energy: -109.493 flat angles C4'-P-C4' energy: -131.395 flat angles P-C4'-P energy: -80.727 tors. eta vs tors. theta energy: -164.246 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2007.328919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.328919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.227813 (E_RNA) where: Base-Base interactions energy: -1469.430 where: short stacking energy: -595.843 Base-Backbone interact. energy: 2.499 local terms energy: -549.296702 where: bonds (distance) C4'-P energy: -94.730 bonds (distance) P-C4' energy: -110.515 flat angles C4'-P-C4' energy: -112.166 flat angles P-C4'-P energy: -86.417 tors. eta vs tors. theta energy: -145.469 Dist. restrs. and SS energy: 8.899 (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: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2013.262996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.262996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.232281 (E_RNA) where: Base-Base interactions energy: -1446.964 where: short stacking energy: -588.094 Base-Backbone interact. energy: -1.161 local terms energy: -572.107496 where: bonds (distance) C4'-P energy: -111.759 bonds (distance) P-C4' energy: -110.456 flat angles C4'-P-C4' energy: -126.246 flat angles P-C4'-P energy: -70.918 tors. eta vs tors. theta energy: -152.728 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1927.958997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.958997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.151323 (E_RNA) where: Base-Base interactions energy: -1380.820 where: short stacking energy: -568.486 Base-Backbone interact. energy: -0.750 local terms energy: -556.582002 where: bonds (distance) C4'-P energy: -85.300 bonds (distance) P-C4' energy: -106.901 flat angles C4'-P-C4' energy: -121.952 flat angles P-C4'-P energy: -84.414 tors. eta vs tors. theta energy: -158.015 Dist. restrs. and SS energy: 10.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1811.411810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.411810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.181515 (E_RNA) where: Base-Base interactions energy: -1312.820 where: short stacking energy: -551.342 Base-Backbone interact. energy: 1.546 local terms energy: -511.907929 where: bonds (distance) C4'-P energy: -85.250 bonds (distance) P-C4' energy: -103.134 flat angles C4'-P-C4' energy: -121.437 flat angles P-C4'-P energy: -61.500 tors. eta vs tors. theta energy: -140.587 Dist. restrs. and SS energy: 11.770 (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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1745.784039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.784039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.812731 (E_RNA) where: Base-Base interactions energy: -1274.984 where: short stacking energy: -507.648 Base-Backbone interact. energy: -1.094 local terms energy: -476.734306 where: bonds (distance) C4'-P energy: -82.017 bonds (distance) P-C4' energy: -91.722 flat angles C4'-P-C4' energy: -115.790 flat angles P-C4'-P energy: -61.940 tors. eta vs tors. theta energy: -125.265 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1627.703710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.703710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.336282 (E_RNA) where: Base-Base interactions energy: -1166.055 where: short stacking energy: -474.626 Base-Backbone interact. energy: -0.231 local terms energy: -467.050001 where: bonds (distance) C4'-P energy: -83.595 bonds (distance) P-C4' energy: -89.938 flat angles C4'-P-C4' energy: -106.140 flat angles P-C4'-P energy: -78.122 tors. eta vs tors. theta energy: -109.255 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1571.757363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.757363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.810891 (E_RNA) where: Base-Base interactions energy: -1121.955 where: short stacking energy: -462.818 Base-Backbone interact. energy: -2.654 local terms energy: -455.202429 where: bonds (distance) C4'-P energy: -106.313 bonds (distance) P-C4' energy: -96.224 flat angles C4'-P-C4' energy: -92.254 flat angles P-C4'-P energy: -53.266 tors. eta vs tors. theta energy: -107.145 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1493.081249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.081249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.898147 (E_RNA) where: Base-Base interactions energy: -1089.702 where: short stacking energy: -451.737 Base-Backbone interact. energy: 0.327 local terms energy: -416.523348 where: bonds (distance) C4'-P energy: -78.630 bonds (distance) P-C4' energy: -82.418 flat angles C4'-P-C4' energy: -88.087 flat angles P-C4'-P energy: -66.675 tors. eta vs tors. theta energy: -100.713 Dist. restrs. and SS energy: 12.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2184.074905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.074905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.954219 (E_RNA) where: Base-Base interactions energy: -1568.486 where: short stacking energy: -647.130 Base-Backbone interact. energy: -4.101 local terms energy: -615.366974 where: bonds (distance) C4'-P energy: -114.223 bonds (distance) P-C4' energy: -103.178 flat angles C4'-P-C4' energy: -133.015 flat angles P-C4'-P energy: -89.713 tors. eta vs tors. theta energy: -175.238 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2105.106657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.106657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.644571 (E_RNA) where: Base-Base interactions energy: -1502.534 where: short stacking energy: -630.102 Base-Backbone interact. energy: -3.159 local terms energy: -605.951338 where: bonds (distance) C4'-P energy: -117.191 bonds (distance) P-C4' energy: -112.708 flat angles C4'-P-C4' energy: -117.520 flat angles P-C4'-P energy: -84.346 tors. eta vs tors. theta energy: -174.186 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2053.924832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.924832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.179044 (E_RNA) where: Base-Base interactions energy: -1472.427 where: short stacking energy: -622.996 Base-Backbone interact. energy: -2.433 local terms energy: -585.319193 where: bonds (distance) C4'-P energy: -96.989 bonds (distance) P-C4' energy: -111.758 flat angles C4'-P-C4' energy: -122.612 flat angles P-C4'-P energy: -87.173 tors. eta vs tors. theta energy: -166.787 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1995.767683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.767683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.278191 (E_RNA) where: Base-Base interactions energy: -1428.743 where: short stacking energy: -575.468 Base-Backbone interact. energy: -0.410 local terms energy: -573.124984 where: bonds (distance) C4'-P energy: -114.710 bonds (distance) P-C4' energy: -104.316 flat angles C4'-P-C4' energy: -122.267 flat angles P-C4'-P energy: -79.511 tors. eta vs tors. theta energy: -152.321 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1923.142461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.142461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.016441 (E_RNA) where: Base-Base interactions energy: -1397.745 where: short stacking energy: -568.284 Base-Backbone interact. energy: -1.464 local terms energy: -532.807323 where: bonds (distance) C4'-P energy: -101.557 bonds (distance) P-C4' energy: -83.049 flat angles C4'-P-C4' energy: -124.152 flat angles P-C4'-P energy: -74.296 tors. eta vs tors. theta energy: -149.752 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1813.641446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.641446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.215578 (E_RNA) where: Base-Base interactions energy: -1316.423 where: short stacking energy: -540.043 Base-Backbone interact. energy: -4.301 local terms energy: -503.490931 where: bonds (distance) C4'-P energy: -98.818 bonds (distance) P-C4' energy: -96.838 flat angles C4'-P-C4' energy: -108.366 flat angles P-C4'-P energy: -70.728 tors. eta vs tors. theta energy: -128.741 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1738.670690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.670690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.986920 (E_RNA) where: Base-Base interactions energy: -1231.276 where: short stacking energy: -544.137 Base-Backbone interact. energy: -1.131 local terms energy: -514.579036 where: bonds (distance) C4'-P energy: -93.479 bonds (distance) P-C4' energy: -97.048 flat angles C4'-P-C4' energy: -104.609 flat angles P-C4'-P energy: -66.481 tors. eta vs tors. theta energy: -152.963 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1625.306434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.306434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.355730 (E_RNA) where: Base-Base interactions energy: -1179.275 where: short stacking energy: -488.153 Base-Backbone interact. energy: 1.290 local terms energy: -455.370774 where: bonds (distance) C4'-P energy: -79.254 bonds (distance) P-C4' energy: -87.181 flat angles C4'-P-C4' energy: -103.803 flat angles P-C4'-P energy: -75.552 tors. eta vs tors. theta energy: -109.579 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: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1529.802226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.802226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.523395 (E_RNA) where: Base-Base interactions energy: -1114.421 where: short stacking energy: -445.459 Base-Backbone interact. energy: 1.876 local terms energy: -428.978543 where: bonds (distance) C4'-P energy: -75.347 bonds (distance) P-C4' energy: -86.363 flat angles C4'-P-C4' energy: -102.108 flat angles P-C4'-P energy: -55.458 tors. eta vs tors. theta energy: -109.703 Dist. restrs. and SS energy: 11.721 (S_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: 110 Temperature: 1.350000 Total energy: -1483.836107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.836107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.594996 (E_RNA) where: Base-Base interactions energy: -1067.861 where: short stacking energy: -450.471 Base-Backbone interact. energy: -1.965 local terms energy: -426.769467 where: bonds (distance) C4'-P energy: -97.403 bonds (distance) P-C4' energy: -85.156 flat angles C4'-P-C4' energy: -103.691 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -102.730 Dist. restrs. and SS energy: 12.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2163.529951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.529951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.387014 (E_RNA) where: Base-Base interactions energy: -1571.963 where: short stacking energy: -631.284 Base-Backbone interact. energy: -2.002 local terms energy: -592.422062 where: bonds (distance) C4'-P energy: -105.510 bonds (distance) P-C4' energy: -110.950 flat angles C4'-P-C4' energy: -132.251 flat angles P-C4'-P energy: -81.112 tors. eta vs tors. theta energy: -162.599 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: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2132.342054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.342054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.901657 (E_RNA) where: Base-Base interactions energy: -1522.158 where: short stacking energy: -633.007 Base-Backbone interact. energy: -2.160 local terms energy: -613.583873 where: bonds (distance) C4'-P energy: -121.177 bonds (distance) P-C4' energy: -109.861 flat angles C4'-P-C4' energy: -123.831 flat angles P-C4'-P energy: -84.669 tors. eta vs tors. theta energy: -174.046 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2073.793733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.793733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.812018 (E_RNA) where: Base-Base interactions energy: -1509.536 where: short stacking energy: -626.196 Base-Backbone interact. energy: -2.809 local terms energy: -565.467428 where: bonds (distance) C4'-P energy: -101.611 bonds (distance) P-C4' energy: -101.595 flat angles C4'-P-C4' energy: -126.592 flat angles P-C4'-P energy: -69.037 tors. eta vs tors. theta energy: -166.633 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1981.204107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.204107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.259711 (E_RNA) where: Base-Base interactions energy: -1418.180 where: short stacking energy: -570.290 Base-Backbone interact. energy: -4.053 local terms energy: -565.026769 where: bonds (distance) C4'-P energy: -111.569 bonds (distance) P-C4' energy: -104.383 flat angles C4'-P-C4' energy: -120.864 flat angles P-C4'-P energy: -74.146 tors. eta vs tors. theta energy: -154.066 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1909.936428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.936428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.611468 (E_RNA) where: Base-Base interactions energy: -1399.515 where: short stacking energy: -561.347 Base-Backbone interact. energy: -4.938 local terms energy: -515.158341 where: bonds (distance) C4'-P energy: -100.858 bonds (distance) P-C4' energy: -96.155 flat angles C4'-P-C4' energy: -115.714 flat angles P-C4'-P energy: -53.842 tors. eta vs tors. theta energy: -148.590 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1830.473697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.473697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.474724 (E_RNA) where: Base-Base interactions energy: -1329.135 where: short stacking energy: -544.856 Base-Backbone interact. energy: 0.798 local terms energy: -515.137847 where: bonds (distance) C4'-P energy: -91.849 bonds (distance) P-C4' energy: -90.417 flat angles C4'-P-C4' energy: -114.727 flat angles P-C4'-P energy: -73.375 tors. eta vs tors. theta energy: -144.770 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: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1683.958508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.958508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.561936 (E_RNA) where: Base-Base interactions energy: -1203.570 where: short stacking energy: -479.910 Base-Backbone interact. energy: -0.233 local terms energy: -484.758898 where: bonds (distance) C4'-P energy: -100.385 bonds (distance) P-C4' energy: -101.478 flat angles C4'-P-C4' energy: -95.873 flat angles P-C4'-P energy: -64.758 tors. eta vs tors. theta energy: -122.265 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: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1618.256805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.256805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.712141 (E_RNA) where: Base-Base interactions energy: -1154.377 where: short stacking energy: -468.129 Base-Backbone interact. energy: -2.299 local terms energy: -469.036108 where: bonds (distance) C4'-P energy: -84.803 bonds (distance) P-C4' energy: -93.960 flat angles C4'-P-C4' energy: -111.925 flat angles P-C4'-P energy: -65.822 tors. eta vs tors. theta energy: -112.527 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1608.606309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.606309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.558018 (E_RNA) where: Base-Base interactions energy: -1148.356 where: short stacking energy: -485.189 Base-Backbone interact. energy: -1.589 local terms energy: -473.613200 where: bonds (distance) C4'-P energy: -87.079 bonds (distance) P-C4' energy: -97.447 flat angles C4'-P-C4' energy: -106.666 flat angles P-C4'-P energy: -75.249 tors. eta vs tors. theta energy: -107.171 Dist. restrs. and SS energy: 14.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1482.279566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.279566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.668332 (E_RNA) where: Base-Base interactions energy: -1064.866 where: short stacking energy: -400.871 Base-Backbone interact. energy: -3.039 local terms energy: -422.763160 where: bonds (distance) C4'-P energy: -79.108 bonds (distance) P-C4' energy: -81.369 flat angles C4'-P-C4' energy: -102.683 flat angles P-C4'-P energy: -72.230 tors. eta vs tors. theta energy: -87.373 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: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2140.467676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.467676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.188798 (E_RNA) where: Base-Base interactions energy: -1544.708 where: short stacking energy: -631.172 Base-Backbone interact. energy: -1.877 local terms energy: -596.603875 where: bonds (distance) C4'-P energy: -115.872 bonds (distance) P-C4' energy: -100.748 flat angles C4'-P-C4' energy: -126.088 flat angles P-C4'-P energy: -84.544 tors. eta vs tors. theta energy: -169.352 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: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2122.994495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.994495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.333637 (E_RNA) where: Base-Base interactions energy: -1532.385 where: short stacking energy: -640.997 Base-Backbone interact. energy: -1.705 local terms energy: -594.243656 where: bonds (distance) C4'-P energy: -104.906 bonds (distance) P-C4' energy: -105.554 flat angles C4'-P-C4' energy: -132.056 flat angles P-C4'-P energy: -72.133 tors. eta vs tors. theta energy: -179.594 Dist. restrs. and SS energy: 5.339 (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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2042.161257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.161257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.578906 (E_RNA) where: Base-Base interactions energy: -1472.495 where: short stacking energy: -634.540 Base-Backbone interact. energy: -2.410 local terms energy: -570.674128 where: bonds (distance) C4'-P energy: -110.525 bonds (distance) P-C4' energy: -98.062 flat angles C4'-P-C4' energy: -111.784 flat angles P-C4'-P energy: -74.156 tors. eta vs tors. theta energy: -176.148 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1991.029161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.029161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.454528 (E_RNA) where: Base-Base interactions energy: -1447.487 where: short stacking energy: -588.331 Base-Backbone interact. energy: 1.259 local terms energy: -553.226033 where: bonds (distance) C4'-P energy: -94.155 bonds (distance) P-C4' energy: -94.942 flat angles C4'-P-C4' energy: -121.367 flat angles P-C4'-P energy: -78.339 tors. eta vs tors. theta energy: -164.423 Dist. restrs. and SS energy: 8.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1935.370492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.370492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.216771 (E_RNA) where: Base-Base interactions energy: -1408.050 where: short stacking energy: -558.399 Base-Backbone interact. energy: -1.164 local terms energy: -538.002334 where: bonds (distance) C4'-P energy: -97.961 bonds (distance) P-C4' energy: -99.259 flat angles C4'-P-C4' energy: -120.335 flat angles P-C4'-P energy: -75.090 tors. eta vs tors. theta energy: -145.357 Dist. restrs. and SS energy: 11.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1827.153615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.153615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.439674 (E_RNA) where: Base-Base interactions energy: -1335.567 where: short stacking energy: -547.366 Base-Backbone interact. energy: -1.594 local terms energy: -503.277879 where: bonds (distance) C4'-P energy: -93.598 bonds (distance) P-C4' energy: -91.335 flat angles C4'-P-C4' energy: -102.752 flat angles P-C4'-P energy: -84.258 tors. eta vs tors. theta energy: -131.334 Dist. restrs. and SS energy: 13.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1666.054758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.054758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.337419 (E_RNA) where: Base-Base interactions energy: -1207.935 where: short stacking energy: -533.494 Base-Backbone interact. energy: 4.977 local terms energy: -478.379010 where: bonds (distance) C4'-P energy: -77.923 bonds (distance) P-C4' energy: -94.222 flat angles C4'-P-C4' energy: -112.226 flat angles P-C4'-P energy: -68.725 tors. eta vs tors. theta energy: -125.283 Dist. restrs. and SS energy: 15.283 (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: 112 Temperature: 1.250000 Total energy: -1592.783836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.783836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.313513 (E_RNA) where: Base-Base interactions energy: -1151.653 where: short stacking energy: -473.967 Base-Backbone interact. energy: -1.516 local terms energy: -448.143935 where: bonds (distance) C4'-P energy: -73.310 bonds (distance) P-C4' energy: -110.901 flat angles C4'-P-C4' energy: -99.659 flat angles P-C4'-P energy: -57.316 tors. eta vs tors. theta energy: -106.959 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1618.103488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.103488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.576621 (E_RNA) where: Base-Base interactions energy: -1160.639 where: short stacking energy: -465.608 Base-Backbone interact. energy: -0.148 local terms energy: -462.789970 where: bonds (distance) C4'-P energy: -86.559 bonds (distance) P-C4' energy: -95.162 flat angles C4'-P-C4' energy: -103.515 flat angles P-C4'-P energy: -65.931 tors. eta vs tors. theta energy: -111.624 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1541.034801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.034801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.183070 (E_RNA) where: Base-Base interactions energy: -1118.488 where: short stacking energy: -446.301 Base-Backbone interact. energy: -2.359 local terms energy: -427.335201 where: bonds (distance) C4'-P energy: -83.454 bonds (distance) P-C4' energy: -90.992 flat angles C4'-P-C4' energy: -101.323 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -105.352 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: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2144.082450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.082450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.895586 (E_RNA) where: Base-Base interactions energy: -1544.259 where: short stacking energy: -644.799 Base-Backbone interact. energy: -2.404 local terms energy: -602.232881 where: bonds (distance) C4'-P energy: -111.379 bonds (distance) P-C4' energy: -106.835 flat angles C4'-P-C4' energy: -130.255 flat angles P-C4'-P energy: -87.918 tors. eta vs tors. theta energy: -165.846 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: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2109.140746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.140746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.857316 (E_RNA) where: Base-Base interactions energy: -1537.707 where: short stacking energy: -641.692 Base-Backbone interact. energy: -0.663 local terms energy: -576.487565 where: bonds (distance) C4'-P energy: -96.579 bonds (distance) P-C4' energy: -102.360 flat angles C4'-P-C4' energy: -123.486 flat angles P-C4'-P energy: -88.799 tors. eta vs tors. theta energy: -165.263 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2068.113959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.113959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.572936 (E_RNA) where: Base-Base interactions energy: -1498.371 where: short stacking energy: -621.995 Base-Backbone interact. energy: -0.783 local terms energy: -572.418650 where: bonds (distance) C4'-P energy: -96.157 bonds (distance) P-C4' energy: -100.920 flat angles C4'-P-C4' energy: -128.184 flat angles P-C4'-P energy: -75.651 tors. eta vs tors. theta energy: -171.507 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1992.349924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.349924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.173234 (E_RNA) where: Base-Base interactions energy: -1429.683 where: short stacking energy: -571.846 Base-Backbone interact. energy: -4.616 local terms energy: -563.873708 where: bonds (distance) C4'-P energy: -102.300 bonds (distance) P-C4' energy: -101.233 flat angles C4'-P-C4' energy: -122.646 flat angles P-C4'-P energy: -78.694 tors. eta vs tors. theta energy: -159.000 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: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1920.954941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.954941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.017419 (E_RNA) where: Base-Base interactions energy: -1392.912 where: short stacking energy: -563.263 Base-Backbone interact. energy: -2.346 local terms energy: -531.759048 where: bonds (distance) C4'-P energy: -97.517 bonds (distance) P-C4' energy: -104.052 flat angles C4'-P-C4' energy: -120.453 flat angles P-C4'-P energy: -63.786 tors. eta vs tors. theta energy: -145.950 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1844.797380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.797380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.700319 (E_RNA) where: Base-Base interactions energy: -1341.391 where: short stacking energy: -567.344 Base-Backbone interact. energy: -2.369 local terms energy: -512.940740 where: bonds (distance) C4'-P energy: -92.690 bonds (distance) P-C4' energy: -96.730 flat angles C4'-P-C4' energy: -118.343 flat angles P-C4'-P energy: -62.862 tors. eta vs tors. theta energy: -142.316 Dist. restrs. and SS energy: 11.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1757.384877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.384877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.567471 (E_RNA) where: Base-Base interactions energy: -1244.817 where: short stacking energy: -538.423 Base-Backbone interact. energy: -3.009 local terms energy: -517.742184 where: bonds (distance) C4'-P energy: -88.162 bonds (distance) P-C4' energy: -106.074 flat angles C4'-P-C4' energy: -114.109 flat angles P-C4'-P energy: -77.128 tors. eta vs tors. theta energy: -132.268 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1602.154834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.154834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.444291 (E_RNA) where: Base-Base interactions energy: -1176.643 where: short stacking energy: -486.017 Base-Backbone interact. energy: -4.327 local terms energy: -429.474836 where: bonds (distance) C4'-P energy: -76.840 bonds (distance) P-C4' energy: -85.166 flat angles C4'-P-C4' energy: -92.555 flat angles P-C4'-P energy: -71.996 tors. eta vs tors. theta energy: -102.918 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1613.145490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.145490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.730477 (E_RNA) where: Base-Base interactions energy: -1165.313 where: short stacking energy: -478.740 Base-Backbone interact. energy: 0.499 local terms energy: -456.916123 where: bonds (distance) C4'-P energy: -83.832 bonds (distance) P-C4' energy: -104.381 flat angles C4'-P-C4' energy: -112.622 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -115.823 Dist. restrs. and SS energy: 8.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1511.676103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.676103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.602810 (E_RNA) where: Base-Base interactions energy: -1085.981 where: short stacking energy: -460.393 Base-Backbone interact. energy: 0.738 local terms energy: -434.359320 where: bonds (distance) C4'-P energy: -64.718 bonds (distance) P-C4' energy: -91.816 flat angles C4'-P-C4' energy: -104.368 flat angles P-C4'-P energy: -57.612 tors. eta vs tors. theta energy: -115.846 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2135.403622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.403622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.381754 (E_RNA) where: Base-Base interactions energy: -1551.295 where: short stacking energy: -640.110 Base-Backbone interact. energy: -3.135 local terms energy: -585.952003 where: bonds (distance) C4'-P energy: -110.313 bonds (distance) P-C4' energy: -113.055 flat angles C4'-P-C4' energy: -124.348 flat angles P-C4'-P energy: -75.367 tors. eta vs tors. theta energy: -162.869 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: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2136.449467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.449467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.503290 (E_RNA) where: Base-Base interactions energy: -1525.647 where: short stacking energy: -634.608 Base-Backbone interact. energy: -3.228 local terms energy: -612.628505 where: bonds (distance) C4'-P energy: -103.964 bonds (distance) P-C4' energy: -114.858 flat angles C4'-P-C4' energy: -139.227 flat angles P-C4'-P energy: -86.744 tors. eta vs tors. theta energy: -167.835 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2059.489605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.489605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.280974 (E_RNA) where: Base-Base interactions energy: -1483.649 where: short stacking energy: -631.291 Base-Backbone interact. energy: -2.574 local terms energy: -579.057943 where: bonds (distance) C4'-P energy: -91.552 bonds (distance) P-C4' energy: -114.695 flat angles C4'-P-C4' energy: -122.850 flat angles P-C4'-P energy: -78.082 tors. eta vs tors. theta energy: -171.880 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1998.970393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.970393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.609166 (E_RNA) where: Base-Base interactions energy: -1436.696 where: short stacking energy: -593.036 Base-Backbone interact. energy: -2.327 local terms energy: -566.587014 where: bonds (distance) C4'-P energy: -101.553 bonds (distance) P-C4' energy: -106.631 flat angles C4'-P-C4' energy: -116.473 flat angles P-C4'-P energy: -74.354 tors. eta vs tors. theta energy: -167.576 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: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1957.385661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.385661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.750249 (E_RNA) where: Base-Base interactions energy: -1396.158 where: short stacking energy: -585.306 Base-Backbone interact. energy: -2.244 local terms energy: -565.348359 where: bonds (distance) C4'-P energy: -108.254 bonds (distance) P-C4' energy: -104.869 flat angles C4'-P-C4' energy: -119.522 flat angles P-C4'-P energy: -84.969 tors. eta vs tors. theta energy: -147.733 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: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1822.703359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.703359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.191639 (E_RNA) where: Base-Base interactions energy: -1304.556 where: short stacking energy: -529.203 Base-Backbone interact. energy: -3.863 local terms energy: -523.772168 where: bonds (distance) C4'-P energy: -99.334 bonds (distance) P-C4' energy: -92.199 flat angles C4'-P-C4' energy: -112.718 flat angles P-C4'-P energy: -73.001 tors. eta vs tors. theta energy: -146.520 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: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1674.960973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.960973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.927421 (E_RNA) where: Base-Base interactions energy: -1209.371 where: short stacking energy: -503.244 Base-Backbone interact. energy: -1.197 local terms energy: -472.358999 where: bonds (distance) C4'-P energy: -82.928 bonds (distance) P-C4' energy: -100.463 flat angles C4'-P-C4' energy: -105.229 flat angles P-C4'-P energy: -61.280 tors. eta vs tors. theta energy: -122.459 Dist. restrs. and SS energy: 7.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1620.307825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.307825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.642522 (E_RNA) where: Base-Base interactions energy: -1189.395 where: short stacking energy: -456.406 Base-Backbone interact. energy: 1.395 local terms energy: -441.642378 where: bonds (distance) C4'-P energy: -73.859 bonds (distance) P-C4' energy: -85.360 flat angles C4'-P-C4' energy: -95.455 flat angles P-C4'-P energy: -66.205 tors. eta vs tors. theta energy: -120.764 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1561.868475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.868475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.265303 (E_RNA) where: Base-Base interactions energy: -1123.704 where: short stacking energy: -442.591 Base-Backbone interact. energy: 1.251 local terms energy: -448.812456 where: bonds (distance) C4'-P energy: -78.996 bonds (distance) P-C4' energy: -99.127 flat angles C4'-P-C4' energy: -101.383 flat angles P-C4'-P energy: -61.905 tors. eta vs tors. theta energy: -107.401 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: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1535.599288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.599288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.086129 (E_RNA) where: Base-Base interactions energy: -1112.726 where: short stacking energy: -458.359 Base-Backbone interact. energy: 0.792 local terms energy: -434.152215 where: bonds (distance) C4'-P energy: -90.861 bonds (distance) P-C4' energy: -69.530 flat angles C4'-P-C4' energy: -101.990 flat angles P-C4'-P energy: -61.441 tors. eta vs tors. theta energy: -110.330 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2135.604496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.604496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.883855 (E_RNA) where: Base-Base interactions energy: -1528.889 where: short stacking energy: -636.022 Base-Backbone interact. energy: -2.050 local terms energy: -608.944482 where: bonds (distance) C4'-P energy: -113.260 bonds (distance) P-C4' energy: -110.630 flat angles C4'-P-C4' energy: -130.452 flat angles P-C4'-P energy: -84.188 tors. eta vs tors. theta energy: -170.415 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: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2126.665866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.665866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.923922 (E_RNA) where: Base-Base interactions energy: -1528.667 where: short stacking energy: -647.786 Base-Backbone interact. energy: -3.462 local terms energy: -605.794325 where: bonds (distance) C4'-P energy: -113.037 bonds (distance) P-C4' energy: -108.702 flat angles C4'-P-C4' energy: -114.473 flat angles P-C4'-P energy: -90.098 tors. eta vs tors. theta energy: -179.484 Dist. restrs. and SS energy: 11.258 (S_DIST_RNA) chem. 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: -2058.289387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.289387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.245000 (E_RNA) where: Base-Base interactions energy: -1455.809 where: short stacking energy: -617.723 Base-Backbone interact. energy: 3.450 local terms energy: -610.886085 where: bonds (distance) C4'-P energy: -116.333 bonds (distance) P-C4' energy: -116.556 flat angles C4'-P-C4' energy: -124.602 flat angles P-C4'-P energy: -86.570 tors. eta vs tors. theta energy: -166.826 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1978.558804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.558804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.595936 (E_RNA) where: Base-Base interactions energy: -1462.603 where: short stacking energy: -600.614 Base-Backbone interact. energy: 1.410 local terms energy: -524.403041 where: bonds (distance) C4'-P energy: -94.478 bonds (distance) P-C4' energy: -87.954 flat angles C4'-P-C4' energy: -112.526 flat angles P-C4'-P energy: -73.516 tors. eta vs tors. theta energy: -155.928 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1903.447081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.447081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.079556 (E_RNA) where: Base-Base interactions energy: -1386.153 where: short stacking energy: -580.011 Base-Backbone interact. energy: 1.093 local terms energy: -527.019492 where: bonds (distance) C4'-P energy: -107.475 bonds (distance) P-C4' energy: -89.574 flat angles C4'-P-C4' energy: -117.882 flat angles P-C4'-P energy: -69.710 tors. eta vs tors. theta energy: -142.379 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1853.967199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.967199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.617078 (E_RNA) where: Base-Base interactions energy: -1340.264 where: short stacking energy: -540.873 Base-Backbone interact. energy: 0.138 local terms energy: -518.491150 where: bonds (distance) C4'-P energy: -89.199 bonds (distance) P-C4' energy: -96.170 flat angles C4'-P-C4' energy: -121.302 flat angles P-C4'-P energy: -70.065 tors. eta vs tors. theta energy: -141.754 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1694.800208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.800208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.884145 (E_RNA) where: Base-Base interactions energy: -1218.386 where: short stacking energy: -507.141 Base-Backbone interact. energy: -2.049 local terms energy: -486.449024 where: bonds (distance) C4'-P energy: -83.475 bonds (distance) P-C4' energy: -99.109 flat angles C4'-P-C4' energy: -114.560 flat angles P-C4'-P energy: -66.750 tors. eta vs tors. theta energy: -122.555 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: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1617.939386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.939386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.142219 (E_RNA) where: Base-Base interactions energy: -1148.580 where: short stacking energy: -485.685 Base-Backbone interact. energy: -0.944 local terms energy: -476.618815 where: bonds (distance) C4'-P energy: -81.578 bonds (distance) P-C4' energy: -103.740 flat angles C4'-P-C4' energy: -110.661 flat angles P-C4'-P energy: -64.443 tors. eta vs tors. theta energy: -116.197 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1557.235170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.235170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.202101 (E_RNA) where: Base-Base interactions energy: -1141.696 where: short stacking energy: -455.388 Base-Backbone interact. energy: -0.240 local terms energy: -425.265453 where: bonds (distance) C4'-P energy: -82.539 bonds (distance) P-C4' energy: -71.292 flat angles C4'-P-C4' energy: -93.792 flat angles P-C4'-P energy: -77.419 tors. eta vs tors. theta energy: -100.224 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: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1507.402389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.402389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.531439 (E_RNA) where: Base-Base interactions energy: -1101.184 where: short stacking energy: -459.253 Base-Backbone interact. energy: -2.152 local terms energy: -412.195585 where: bonds (distance) C4'-P energy: -79.874 bonds (distance) P-C4' energy: -81.737 flat angles C4'-P-C4' energy: -93.806 flat angles P-C4'-P energy: -56.044 tors. eta vs tors. theta energy: -100.735 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: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2144.790894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.790894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.777735 (E_RNA) where: Base-Base interactions energy: -1551.237 where: short stacking energy: -639.454 Base-Backbone interact. energy: -4.603 local terms energy: -598.937768 where: bonds (distance) C4'-P energy: -111.562 bonds (distance) P-C4' energy: -106.283 flat angles C4'-P-C4' energy: -122.190 flat angles P-C4'-P energy: -89.189 tors. eta vs tors. theta energy: -169.714 Dist. restrs. and SS energy: 9.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2127.639195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.639195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.810997 (E_RNA) where: Base-Base interactions energy: -1533.967 where: short stacking energy: -635.869 Base-Backbone interact. energy: -3.647 local terms energy: -597.197061 where: bonds (distance) C4'-P energy: -114.755 bonds (distance) P-C4' energy: -114.615 flat angles C4'-P-C4' energy: -132.860 flat angles P-C4'-P energy: -67.538 tors. eta vs tors. theta energy: -167.430 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2048.077086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.077086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.256797 (E_RNA) where: Base-Base interactions energy: -1444.139 where: short stacking energy: -636.096 Base-Backbone interact. energy: -0.517 local terms energy: -607.600571 where: bonds (distance) C4'-P energy: -97.847 bonds (distance) P-C4' energy: -125.763 flat angles C4'-P-C4' energy: -131.379 flat angles P-C4'-P energy: -71.606 tors. eta vs tors. theta energy: -181.005 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1993.541296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.541296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.406111 (E_RNA) where: Base-Base interactions energy: -1435.356 where: short stacking energy: -569.755 Base-Backbone interact. energy: -0.072 local terms energy: -561.977907 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -103.833 flat angles C4'-P-C4' energy: -122.157 flat angles P-C4'-P energy: -90.694 tors. eta vs tors. theta energy: -152.023 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1931.620455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.620455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.925019 (E_RNA) where: Base-Base interactions energy: -1372.463 where: short stacking energy: -572.331 Base-Backbone interact. energy: -1.568 local terms energy: -562.893303 where: bonds (distance) C4'-P energy: -97.963 bonds (distance) P-C4' energy: -98.291 flat angles C4'-P-C4' energy: -121.699 flat angles P-C4'-P energy: -90.596 tors. eta vs tors. theta energy: -154.344 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1811.179774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.179774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.132024 (E_RNA) where: Base-Base interactions energy: -1337.330 where: short stacking energy: -539.029 Base-Backbone interact. energy: 0.774 local terms energy: -487.576024 where: bonds (distance) C4'-P energy: -81.446 bonds (distance) P-C4' energy: -97.259 flat angles C4'-P-C4' energy: -94.915 flat angles P-C4'-P energy: -80.073 tors. eta vs tors. theta energy: -133.884 Dist. restrs. and SS energy: 12.952 (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: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1692.444621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.444621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.425681 (E_RNA) where: Base-Base interactions energy: -1218.992 where: short stacking energy: -508.067 Base-Backbone interact. energy: 4.418 local terms energy: -492.851758 where: bonds (distance) C4'-P energy: -98.278 bonds (distance) P-C4' energy: -95.712 flat angles C4'-P-C4' energy: -101.069 flat angles P-C4'-P energy: -60.889 tors. eta vs tors. theta energy: -136.904 Dist. restrs. and SS energy: 14.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1611.882931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.882931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.155569 (E_RNA) where: Base-Base interactions energy: -1138.825 where: short stacking energy: -471.464 Base-Backbone interact. energy: -0.365 local terms energy: -479.966127 where: bonds (distance) C4'-P energy: -93.534 bonds (distance) P-C4' energy: -102.290 flat angles C4'-P-C4' energy: -100.706 flat angles P-C4'-P energy: -61.785 tors. eta vs tors. theta energy: -121.650 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1599.258333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.258333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.779289 (E_RNA) where: Base-Base interactions energy: -1153.685 where: short stacking energy: -484.913 Base-Backbone interact. energy: 0.140 local terms energy: -453.234445 where: bonds (distance) C4'-P energy: -85.465 bonds (distance) P-C4' energy: -97.988 flat angles C4'-P-C4' energy: -98.780 flat angles P-C4'-P energy: -58.828 tors. eta vs tors. theta energy: -112.174 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: 116 Temperature: 1.350000 Total energy: -1540.343713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.343713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.050291 (E_RNA) where: Base-Base interactions energy: -1107.075 where: short stacking energy: -446.820 Base-Backbone interact. energy: 1.286 local terms energy: -445.261413 where: bonds (distance) C4'-P energy: -75.567 bonds (distance) P-C4' energy: -102.463 flat angles C4'-P-C4' energy: -91.824 flat angles P-C4'-P energy: -65.772 tors. eta vs tors. theta energy: -109.636 Dist. restrs. and SS energy: 10.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2159.191821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.191821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.432445 (E_RNA) where: Base-Base interactions energy: -1551.013 where: short stacking energy: -630.968 Base-Backbone interact. energy: -0.664 local terms energy: -611.755165 where: bonds (distance) C4'-P energy: -109.102 bonds (distance) P-C4' energy: -112.966 flat angles C4'-P-C4' energy: -130.126 flat angles P-C4'-P energy: -85.832 tors. eta vs tors. theta energy: -173.729 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2103.264685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.264685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.655672 (E_RNA) where: Base-Base interactions energy: -1508.430 where: short stacking energy: -634.259 Base-Backbone interact. energy: 2.871 local terms energy: -606.096343 where: bonds (distance) C4'-P energy: -114.615 bonds (distance) P-C4' energy: -100.668 flat angles C4'-P-C4' energy: -131.235 flat angles P-C4'-P energy: -85.721 tors. eta vs tors. theta energy: -173.858 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2065.595398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.595398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.648846 (E_RNA) where: Base-Base interactions energy: -1459.933 where: short stacking energy: -606.774 Base-Backbone interact. energy: -3.682 local terms energy: -609.033852 where: bonds (distance) C4'-P energy: -112.040 bonds (distance) P-C4' energy: -114.519 flat angles C4'-P-C4' energy: -123.803 flat angles P-C4'-P energy: -89.547 tors. eta vs tors. theta energy: -169.125 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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1994.099063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.099063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.631239 (E_RNA) where: Base-Base interactions energy: -1438.538 where: short stacking energy: -597.779 Base-Backbone interact. energy: -1.583 local terms energy: -565.510193 where: bonds (distance) C4'-P energy: -100.400 bonds (distance) P-C4' energy: -105.825 flat angles C4'-P-C4' energy: -123.046 flat angles P-C4'-P energy: -81.370 tors. eta vs tors. theta energy: -154.868 Dist. restrs. and SS energy: 11.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1897.353202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.353202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.343399 (E_RNA) where: Base-Base interactions energy: -1335.528 where: short stacking energy: -564.184 Base-Backbone interact. energy: -3.822 local terms energy: -562.993700 where: bonds (distance) C4'-P energy: -108.633 bonds (distance) P-C4' energy: -103.713 flat angles C4'-P-C4' energy: -118.233 flat angles P-C4'-P energy: -83.324 tors. eta vs tors. theta energy: -149.091 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1830.047594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.047594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.863982 (E_RNA) where: Base-Base interactions energy: -1315.490 where: short stacking energy: -546.177 Base-Backbone interact. energy: -3.849 local terms energy: -518.524254 where: bonds (distance) C4'-P energy: -94.537 bonds (distance) P-C4' energy: -95.813 flat angles C4'-P-C4' energy: -122.018 flat angles P-C4'-P energy: -80.279 tors. eta vs tors. theta energy: -125.877 Dist. restrs. and SS energy: 7.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1694.956834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.956834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.510482 (E_RNA) where: Base-Base interactions energy: -1228.139 where: short stacking energy: -499.693 Base-Backbone interact. energy: -0.012 local terms energy: -483.359895 where: bonds (distance) C4'-P energy: -85.769 bonds (distance) P-C4' energy: -95.695 flat angles C4'-P-C4' energy: -111.599 flat angles P-C4'-P energy: -65.025 tors. eta vs tors. theta energy: -125.272 Dist. restrs. and SS energy: 16.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1666.596076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.596076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.146090 (E_RNA) where: Base-Base interactions energy: -1211.957 where: short stacking energy: -491.333 Base-Backbone interact. energy: 0.632 local terms energy: -464.820541 where: bonds (distance) C4'-P energy: -93.024 bonds (distance) P-C4' energy: -96.923 flat angles C4'-P-C4' energy: -100.214 flat angles P-C4'-P energy: -60.797 tors. eta vs tors. theta energy: -113.862 Dist. restrs. and SS energy: 9.550 (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: 117 Temperature: 1.300000 Total energy: -1518.284233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.284233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.708854 (E_RNA) where: Base-Base interactions energy: -1083.229 where: short stacking energy: -441.272 Base-Backbone interact. energy: -2.587 local terms energy: -447.892900 where: bonds (distance) C4'-P energy: -78.650 bonds (distance) P-C4' energy: -96.322 flat angles C4'-P-C4' energy: -105.077 flat angles P-C4'-P energy: -67.378 tors. eta vs tors. theta energy: -100.466 Dist. restrs. and SS energy: 15.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1546.387814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.387814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.656826 (E_RNA) where: Base-Base interactions energy: -1121.332 where: short stacking energy: -429.777 Base-Backbone interact. energy: -1.836 local terms energy: -438.489495 where: bonds (distance) C4'-P energy: -84.021 bonds (distance) P-C4' energy: -89.784 flat angles C4'-P-C4' energy: -101.318 flat angles P-C4'-P energy: -59.366 tors. eta vs tors. theta energy: -104.001 Dist. restrs. and SS energy: 15.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2157.697602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.697602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.282512 (E_RNA) where: Base-Base interactions energy: -1549.633 where: short stacking energy: -645.126 Base-Backbone interact. energy: -1.763 local terms energy: -612.885877 where: bonds (distance) C4'-P energy: -110.704 bonds (distance) P-C4' energy: -117.467 flat angles C4'-P-C4' energy: -126.909 flat angles P-C4'-P energy: -77.147 tors. eta vs tors. theta energy: -180.658 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2117.082795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.082795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.768804 (E_RNA) where: Base-Base interactions energy: -1538.456 where: short stacking energy: -653.888 Base-Backbone interact. energy: -0.846 local terms energy: -581.466279 where: bonds (distance) C4'-P energy: -99.679 bonds (distance) P-C4' energy: -101.060 flat angles C4'-P-C4' energy: -122.522 flat angles P-C4'-P energy: -80.756 tors. eta vs tors. theta energy: -177.449 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: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2058.888019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.888019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.589580 (E_RNA) where: Base-Base interactions energy: -1471.795 where: short stacking energy: -622.251 Base-Backbone interact. energy: -3.762 local terms energy: -586.033021 where: bonds (distance) C4'-P energy: -104.627 bonds (distance) P-C4' energy: -102.100 flat angles C4'-P-C4' energy: -128.556 flat angles P-C4'-P energy: -84.315 tors. eta vs tors. theta energy: -166.435 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2002.187979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.187979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.338487 (E_RNA) where: Base-Base interactions energy: -1443.025 where: short stacking energy: -617.803 Base-Backbone interact. energy: -1.893 local terms energy: -563.420567 where: bonds (distance) C4'-P energy: -96.920 bonds (distance) P-C4' energy: -104.169 flat angles C4'-P-C4' energy: -119.535 flat angles P-C4'-P energy: -86.009 tors. eta vs tors. theta energy: -156.787 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1906.319251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.319251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.717747 (E_RNA) where: Base-Base interactions energy: -1368.543 where: short stacking energy: -555.080 Base-Backbone interact. energy: -0.976 local terms energy: -543.199044 where: bonds (distance) C4'-P energy: -109.173 bonds (distance) P-C4' energy: -100.253 flat angles C4'-P-C4' energy: -118.636 flat angles P-C4'-P energy: -63.827 tors. eta vs tors. theta energy: -151.310 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: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1819.778125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.778125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.164630 (E_RNA) where: Base-Base interactions energy: -1299.896 where: short stacking energy: -495.614 Base-Backbone interact. energy: -5.567 local terms energy: -520.701663 where: bonds (distance) C4'-P energy: -93.633 bonds (distance) P-C4' energy: -98.010 flat angles C4'-P-C4' energy: -123.842 flat angles P-C4'-P energy: -75.969 tors. eta vs tors. theta energy: -129.248 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1708.054100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.054100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.475388 (E_RNA) where: Base-Base interactions energy: -1212.615 where: short stacking energy: -521.889 Base-Backbone interact. energy: -3.863 local terms energy: -505.997153 where: bonds (distance) C4'-P energy: -90.509 bonds (distance) P-C4' energy: -112.010 flat angles C4'-P-C4' energy: -112.568 flat angles P-C4'-P energy: -56.797 tors. eta vs tors. theta energy: -134.112 Dist. restrs. and SS energy: 14.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1629.331876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.331876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.751608 (E_RNA) where: Base-Base interactions energy: -1212.482 where: short stacking energy: -489.016 Base-Backbone interact. energy: -4.712 local terms energy: -415.557432 where: bonds (distance) C4'-P energy: -63.872 bonds (distance) P-C4' energy: -83.451 flat angles C4'-P-C4' energy: -100.914 flat angles P-C4'-P energy: -52.697 tors. eta vs tors. theta energy: -114.623 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1604.892632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.892632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.873283 (E_RNA) where: Base-Base interactions energy: -1158.031 where: short stacking energy: -464.565 Base-Backbone interact. energy: -0.638 local terms energy: -457.203741 where: bonds (distance) C4'-P energy: -83.733 bonds (distance) P-C4' energy: -95.079 flat angles C4'-P-C4' energy: -108.676 flat angles P-C4'-P energy: -57.926 tors. eta vs tors. theta energy: -111.789 Dist. restrs. and SS energy: 10.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1500.629458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.629458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.457255 (E_RNA) where: Base-Base interactions energy: -1077.257 where: short stacking energy: -449.548 Base-Backbone interact. energy: -4.941 local terms energy: -432.258961 where: bonds (distance) C4'-P energy: -77.413 bonds (distance) P-C4' energy: -85.663 flat angles C4'-P-C4' energy: -93.025 flat angles P-C4'-P energy: -61.502 tors. eta vs tors. theta energy: -114.655 Dist. restrs. and SS energy: 13.828 (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: 119 Temperature: 0.900000 Total energy: -2148.940336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.940336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.409586 (E_RNA) where: Base-Base interactions energy: -1570.894 where: short stacking energy: -664.465 Base-Backbone interact. energy: -3.117 local terms energy: -582.399384 where: bonds (distance) C4'-P energy: -97.185 bonds (distance) P-C4' energy: -98.234 flat angles C4'-P-C4' energy: -124.729 flat angles P-C4'-P energy: -88.710 tors. eta vs tors. theta energy: -173.542 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2086.620170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.620170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.303846 (E_RNA) where: Base-Base interactions energy: -1507.652 where: short stacking energy: -620.958 Base-Backbone interact. energy: -1.620 local terms energy: -581.032104 where: bonds (distance) C4'-P energy: -112.488 bonds (distance) P-C4' energy: -101.966 flat angles C4'-P-C4' energy: -120.020 flat angles P-C4'-P energy: -78.920 tors. eta vs tors. theta energy: -167.639 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2076.426512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.426512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.890505 (E_RNA) where: Base-Base interactions energy: -1492.808 where: short stacking energy: -610.996 Base-Backbone interact. energy: -1.025 local terms energy: -585.057650 where: bonds (distance) C4'-P energy: -88.993 bonds (distance) P-C4' energy: -121.399 flat angles C4'-P-C4' energy: -125.489 flat angles P-C4'-P energy: -79.811 tors. eta vs tors. theta energy: -169.365 Dist. restrs. and SS energy: 2.464 (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: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1969.926707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.926707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.491814 (E_RNA) where: Base-Base interactions energy: -1430.610 where: short stacking energy: -595.030 Base-Backbone interact. energy: -1.768 local terms energy: -543.114578 where: bonds (distance) C4'-P energy: -94.214 bonds (distance) P-C4' energy: -102.092 flat angles C4'-P-C4' energy: -121.997 flat angles P-C4'-P energy: -74.747 tors. eta vs tors. theta energy: -150.064 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: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1869.089430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.089430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.651726 (E_RNA) where: Base-Base interactions energy: -1341.396 where: short stacking energy: -525.604 Base-Backbone interact. energy: -1.505 local terms energy: -529.750906 where: bonds (distance) C4'-P energy: -81.818 bonds (distance) P-C4' energy: -104.062 flat angles C4'-P-C4' energy: -117.710 flat angles P-C4'-P energy: -83.567 tors. eta vs tors. theta energy: -142.593 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1817.117187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.117187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.866999 (E_RNA) where: Base-Base interactions energy: -1334.335 where: short stacking energy: -533.440 Base-Backbone interact. energy: -1.988 local terms energy: -492.544227 where: bonds (distance) C4'-P energy: -92.510 bonds (distance) P-C4' energy: -92.363 flat angles C4'-P-C4' energy: -100.070 flat angles P-C4'-P energy: -67.613 tors. eta vs tors. theta energy: -139.989 Dist. restrs. and SS energy: 11.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1753.606026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.606026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.533423 (E_RNA) where: Base-Base interactions energy: -1253.124 where: short stacking energy: -528.014 Base-Backbone interact. energy: 1.932 local terms energy: -513.342096 where: bonds (distance) C4'-P energy: -104.590 bonds (distance) P-C4' energy: -89.524 flat angles C4'-P-C4' energy: -108.586 flat angles P-C4'-P energy: -72.508 tors. eta vs tors. theta energy: -138.135 Dist. restrs. and SS energy: 10.927 (S_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: 119 Temperature: 1.250000 Total energy: -1703.421679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.421679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.016620 (E_RNA) where: Base-Base interactions energy: -1247.767 where: short stacking energy: -532.463 Base-Backbone interact. energy: -0.575 local terms energy: -463.674551 where: bonds (distance) C4'-P energy: -77.145 bonds (distance) P-C4' energy: -83.656 flat angles C4'-P-C4' energy: -104.410 flat angles P-C4'-P energy: -66.805 tors. eta vs tors. theta energy: -131.658 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1602.337461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.337461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.912673 (E_RNA) where: Base-Base interactions energy: -1156.555 where: short stacking energy: -488.123 Base-Backbone interact. energy: -2.249 local terms energy: -455.108830 where: bonds (distance) C4'-P energy: -89.566 bonds (distance) P-C4' energy: -82.823 flat angles C4'-P-C4' energy: -110.912 flat angles P-C4'-P energy: -59.136 tors. eta vs tors. theta energy: -112.672 Dist. restrs. and SS energy: 11.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1523.836255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.836255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.743346 (E_RNA) where: Base-Base interactions energy: -1105.735 where: short stacking energy: -463.001 Base-Backbone interact. energy: 0.903 local terms energy: -431.911637 where: bonds (distance) C4'-P energy: -77.448 bonds (distance) P-C4' energy: -97.225 flat angles C4'-P-C4' energy: -78.660 flat angles P-C4'-P energy: -61.573 tors. eta vs tors. theta energy: -117.005 Dist. restrs. and SS energy: 12.907 (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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2157.818256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.818256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.627908 (E_RNA) where: Base-Base interactions energy: -1552.689 where: short stacking energy: -651.509 Base-Backbone interact. energy: -1.101 local terms energy: -608.838639 where: bonds (distance) C4'-P energy: -106.439 bonds (distance) P-C4' energy: -106.645 flat angles C4'-P-C4' energy: -128.192 flat angles P-C4'-P energy: -89.160 tors. eta vs tors. theta energy: -178.403 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2107.010397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.010397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.987184 (E_RNA) where: Base-Base interactions energy: -1531.442 where: short stacking energy: -642.263 Base-Backbone interact. energy: -1.385 local terms energy: -576.160398 where: bonds (distance) C4'-P energy: -108.197 bonds (distance) P-C4' energy: -108.866 flat angles C4'-P-C4' energy: -119.998 flat angles P-C4'-P energy: -69.316 tors. eta vs tors. theta energy: -169.783 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2079.151318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.151318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.507544 (E_RNA) where: Base-Base interactions energy: -1503.030 where: short stacking energy: -631.152 Base-Backbone interact. energy: -0.720 local terms energy: -580.757216 where: bonds (distance) C4'-P energy: -106.887 bonds (distance) P-C4' energy: -106.004 flat angles C4'-P-C4' energy: -117.886 flat angles P-C4'-P energy: -82.199 tors. eta vs tors. theta energy: -167.781 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1989.260572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.260572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.108313 (E_RNA) where: Base-Base interactions energy: -1456.891 where: short stacking energy: -601.146 Base-Backbone interact. energy: -1.443 local terms energy: -535.774473 where: bonds (distance) C4'-P energy: -100.533 bonds (distance) P-C4' energy: -87.120 flat angles C4'-P-C4' energy: -117.048 flat angles P-C4'-P energy: -78.243 tors. eta vs tors. theta energy: -152.831 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1857.597761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.597761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.618143 (E_RNA) where: Base-Base interactions energy: -1341.282 where: short stacking energy: -546.238 Base-Backbone interact. energy: -1.641 local terms energy: -521.695533 where: bonds (distance) C4'-P energy: -105.540 bonds (distance) P-C4' energy: -106.286 flat angles C4'-P-C4' energy: -110.593 flat angles P-C4'-P energy: -68.951 tors. eta vs tors. theta energy: -130.325 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1804.541951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.541951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.129680 (E_RNA) where: Base-Base interactions energy: -1283.700 where: short stacking energy: -543.708 Base-Backbone interact. energy: -1.711 local terms energy: -526.719428 where: bonds (distance) C4'-P energy: -89.981 bonds (distance) P-C4' energy: -108.747 flat angles C4'-P-C4' energy: -117.263 flat angles P-C4'-P energy: -68.077 tors. eta vs tors. theta energy: -142.651 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1746.855311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.855311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.555115 (E_RNA) where: Base-Base interactions energy: -1265.415 where: short stacking energy: -510.937 Base-Backbone interact. energy: -1.613 local terms energy: -489.526889 where: bonds (distance) C4'-P energy: -91.510 bonds (distance) P-C4' energy: -97.236 flat angles C4'-P-C4' energy: -113.362 flat angles P-C4'-P energy: -59.248 tors. eta vs tors. theta energy: -128.172 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1626.861649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.861649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.163529 (E_RNA) where: Base-Base interactions energy: -1216.196 where: short stacking energy: -502.711 Base-Backbone interact. energy: -1.095 local terms energy: -416.872804 where: bonds (distance) C4'-P energy: -78.806 bonds (distance) P-C4' energy: -76.971 flat angles C4'-P-C4' energy: -93.605 flat angles P-C4'-P energy: -61.393 tors. eta vs tors. theta energy: -106.097 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: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1579.282196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.282196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.967183 (E_RNA) where: Base-Base interactions energy: -1125.773 where: short stacking energy: -461.758 Base-Backbone interact. energy: -1.853 local terms energy: -460.341885 where: bonds (distance) C4'-P energy: -92.523 bonds (distance) P-C4' energy: -86.297 flat angles C4'-P-C4' energy: -97.155 flat angles P-C4'-P energy: -60.691 tors. eta vs tors. theta energy: -123.677 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: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1515.280988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.280988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.130999 (E_RNA) where: Base-Base interactions energy: -1088.445 where: short stacking energy: -438.222 Base-Backbone interact. energy: -1.362 local terms energy: -430.324219 where: bonds (distance) C4'-P energy: -83.087 bonds (distance) P-C4' energy: -97.618 flat angles C4'-P-C4' energy: -102.364 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -99.342 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2177.524531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.524531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.083352 (E_RNA) where: Base-Base interactions energy: -1575.961 where: short stacking energy: -666.457 Base-Backbone interact. energy: -0.066 local terms energy: -609.055890 where: bonds (distance) C4'-P energy: -108.268 bonds (distance) P-C4' energy: -104.960 flat angles C4'-P-C4' energy: -123.380 flat angles P-C4'-P energy: -89.460 tors. eta vs tors. theta energy: -182.988 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2098.529215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.529215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.396211 (E_RNA) where: Base-Base interactions energy: -1499.150 where: short stacking energy: -625.543 Base-Backbone interact. energy: -0.976 local terms energy: -602.270231 where: bonds (distance) C4'-P energy: -105.944 bonds (distance) P-C4' energy: -120.045 flat angles C4'-P-C4' energy: -122.532 flat angles P-C4'-P energy: -80.889 tors. eta vs tors. theta energy: -172.860 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2057.460769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.460769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.900391 (E_RNA) where: Base-Base interactions energy: -1493.462 where: short stacking energy: -635.461 Base-Backbone interact. energy: 1.914 local terms energy: -570.352921 where: bonds (distance) C4'-P energy: -97.604 bonds (distance) P-C4' energy: -101.515 flat angles C4'-P-C4' energy: -123.477 flat angles P-C4'-P energy: -77.877 tors. eta vs tors. theta energy: -169.879 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2001.908198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.908198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.390969 (E_RNA) where: Base-Base interactions energy: -1430.429 where: short stacking energy: -606.374 Base-Backbone interact. energy: -1.564 local terms energy: -580.398416 where: bonds (distance) C4'-P energy: -108.062 bonds (distance) P-C4' energy: -102.829 flat angles C4'-P-C4' energy: -125.591 flat angles P-C4'-P energy: -77.233 tors. eta vs tors. theta energy: -166.683 Dist. restrs. and SS energy: 10.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1879.516858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.516858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.931992 (E_RNA) where: Base-Base interactions energy: -1335.327 where: short stacking energy: -543.673 Base-Backbone interact. energy: -3.765 local terms energy: -547.839691 where: bonds (distance) C4'-P energy: -95.283 bonds (distance) P-C4' energy: -97.411 flat angles C4'-P-C4' energy: -126.336 flat angles P-C4'-P energy: -76.472 tors. eta vs tors. theta energy: -152.337 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1757.219785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.219785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.222399 (E_RNA) where: Base-Base interactions energy: -1251.592 where: short stacking energy: -517.283 Base-Backbone interact. energy: -0.159 local terms energy: -517.471739 where: bonds (distance) C4'-P energy: -109.168 bonds (distance) P-C4' energy: -97.840 flat angles C4'-P-C4' energy: -110.567 flat angles P-C4'-P energy: -76.758 tors. eta vs tors. theta energy: -123.138 Dist. restrs. and SS energy: 12.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1766.266881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.266881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.444673 (E_RNA) where: Base-Base interactions energy: -1260.012 where: short stacking energy: -530.878 Base-Backbone interact. energy: -0.496 local terms energy: -515.936582 where: bonds (distance) C4'-P energy: -87.985 bonds (distance) P-C4' energy: -94.512 flat angles C4'-P-C4' energy: -113.428 flat angles P-C4'-P energy: -80.193 tors. eta vs tors. theta energy: -139.820 Dist. restrs. and SS energy: 10.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1626.264705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.264705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.734673 (E_RNA) where: Base-Base interactions energy: -1173.085 where: short stacking energy: -479.171 Base-Backbone interact. energy: 1.479 local terms energy: -467.128760 where: bonds (distance) C4'-P energy: -85.471 bonds (distance) P-C4' energy: -99.319 flat angles C4'-P-C4' energy: -106.766 flat angles P-C4'-P energy: -62.209 tors. eta vs tors. theta energy: -113.364 Dist. restrs. and SS energy: 12.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1588.550196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.550196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.791609 (E_RNA) where: Base-Base interactions energy: -1145.337 where: short stacking energy: -477.922 Base-Backbone interact. energy: -0.123 local terms energy: -451.331741 where: bonds (distance) C4'-P energy: -82.117 bonds (distance) P-C4' energy: -96.740 flat angles C4'-P-C4' energy: -99.215 flat angles P-C4'-P energy: -62.111 tors. eta vs tors. theta energy: -111.149 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: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1534.320677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.320677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.993763 (E_RNA) where: Base-Base interactions energy: -1128.587 where: short stacking energy: -462.773 Base-Backbone interact. energy: -0.233 local terms energy: -413.173251 where: bonds (distance) C4'-P energy: -76.067 bonds (distance) P-C4' energy: -73.160 flat angles C4'-P-C4' energy: -95.651 flat angles P-C4'-P energy: -55.833 tors. eta vs tors. theta energy: -112.463 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: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2170.015556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.015556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.737156 (E_RNA) where: Base-Base interactions energy: -1585.755 where: short stacking energy: -649.483 Base-Backbone interact. energy: -3.876 local terms energy: -586.106726 where: bonds (distance) C4'-P energy: -91.847 bonds (distance) P-C4' energy: -109.279 flat angles C4'-P-C4' energy: -126.788 flat angles P-C4'-P energy: -86.971 tors. eta vs tors. theta energy: -171.222 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: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2093.242871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.242871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.510759 (E_RNA) where: Base-Base interactions energy: -1501.578 where: short stacking energy: -633.800 Base-Backbone interact. energy: -2.534 local terms energy: -592.398350 where: bonds (distance) C4'-P energy: -115.193 bonds (distance) P-C4' energy: -103.607 flat angles C4'-P-C4' energy: -124.061 flat angles P-C4'-P energy: -80.237 tors. eta vs tors. theta energy: -169.300 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2070.098455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.098455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.095541 (E_RNA) where: Base-Base interactions energy: -1513.538 where: short stacking energy: -638.838 Base-Backbone interact. energy: -0.877 local terms energy: -558.681220 where: bonds (distance) C4'-P energy: -85.673 bonds (distance) P-C4' energy: -105.349 flat angles C4'-P-C4' energy: -126.813 flat angles P-C4'-P energy: -74.519 tors. eta vs tors. theta energy: -166.328 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: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1991.671765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.671765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.195901 (E_RNA) where: Base-Base interactions energy: -1441.633 where: short stacking energy: -594.680 Base-Backbone interact. energy: 1.306 local terms energy: -557.868631 where: bonds (distance) C4'-P energy: -101.845 bonds (distance) P-C4' energy: -110.142 flat angles C4'-P-C4' energy: -118.039 flat angles P-C4'-P energy: -73.185 tors. eta vs tors. theta energy: -154.658 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1926.415723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.415723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.495181 (E_RNA) where: Base-Base interactions energy: -1406.037 where: short stacking energy: -556.144 Base-Backbone interact. energy: -2.973 local terms energy: -522.484840 where: bonds (distance) C4'-P energy: -83.749 bonds (distance) P-C4' energy: -107.884 flat angles C4'-P-C4' energy: -116.365 flat angles P-C4'-P energy: -64.402 tors. eta vs tors. theta energy: -150.085 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1837.313503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.313503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.652207 (E_RNA) where: Base-Base interactions energy: -1319.746 where: short stacking energy: -545.930 Base-Backbone interact. energy: -1.347 local terms energy: -523.558859 where: bonds (distance) C4'-P energy: -104.491 bonds (distance) P-C4' energy: -91.694 flat angles C4'-P-C4' energy: -109.888 flat angles P-C4'-P energy: -76.986 tors. eta vs tors. theta energy: -140.500 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1764.995217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.995217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.854084 (E_RNA) where: Base-Base interactions energy: -1278.468 where: short stacking energy: -522.405 Base-Backbone interact. energy: -2.189 local terms energy: -495.197444 where: bonds (distance) C4'-P energy: -76.724 bonds (distance) P-C4' energy: -101.064 flat angles C4'-P-C4' energy: -111.397 flat angles P-C4'-P energy: -71.479 tors. eta vs tors. theta energy: -134.534 Dist. restrs. and SS energy: 10.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1623.961875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.961875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.376482 (E_RNA) where: Base-Base interactions energy: -1177.099 where: short stacking energy: -475.981 Base-Backbone interact. energy: 0.436 local terms energy: -463.713567 where: bonds (distance) C4'-P energy: -85.970 bonds (distance) P-C4' energy: -100.364 flat angles C4'-P-C4' energy: -105.702 flat angles P-C4'-P energy: -65.971 tors. eta vs tors. theta energy: -105.706 Dist. restrs. and SS energy: 16.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1588.956864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.956864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.782865 (E_RNA) where: Base-Base interactions energy: -1134.203 where: short stacking energy: -465.755 Base-Backbone interact. energy: -1.102 local terms energy: -464.477225 where: bonds (distance) C4'-P energy: -100.031 bonds (distance) P-C4' energy: -88.818 flat angles C4'-P-C4' energy: -90.649 flat angles P-C4'-P energy: -63.720 tors. eta vs tors. theta energy: -121.259 Dist. restrs. and SS energy: 10.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1507.078738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.078738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.316670 (E_RNA) where: Base-Base interactions energy: -1082.049 where: short stacking energy: -425.120 Base-Backbone interact. energy: 2.145 local terms energy: -435.412237 where: bonds (distance) C4'-P energy: -82.217 bonds (distance) P-C4' energy: -105.285 flat angles C4'-P-C4' energy: -91.080 flat angles P-C4'-P energy: -58.068 tors. eta vs tors. theta energy: -98.762 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2185.690617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.690617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.163289 (E_RNA) where: Base-Base interactions energy: -1578.298 where: short stacking energy: -671.584 Base-Backbone interact. energy: -1.847 local terms energy: -611.017915 where: bonds (distance) C4'-P energy: -110.628 bonds (distance) P-C4' energy: -105.197 flat angles C4'-P-C4' energy: -130.030 flat angles P-C4'-P energy: -86.825 tors. eta vs tors. theta energy: -178.338 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2098.776934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.776934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.748415 (E_RNA) where: Base-Base interactions energy: -1492.255 where: short stacking energy: -634.638 Base-Backbone interact. energy: 0.005 local terms energy: -612.498206 where: bonds (distance) C4'-P energy: -103.211 bonds (distance) P-C4' energy: -112.363 flat angles C4'-P-C4' energy: -127.687 flat angles P-C4'-P energy: -93.385 tors. eta vs tors. theta energy: -175.852 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2053.715449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.715449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.076794 (E_RNA) where: Base-Base interactions energy: -1484.097 where: short stacking energy: -633.201 Base-Backbone interact. energy: -1.190 local terms energy: -579.789708 where: bonds (distance) C4'-P energy: -102.954 bonds (distance) P-C4' energy: -113.665 flat angles C4'-P-C4' energy: -119.946 flat angles P-C4'-P energy: -83.741 tors. eta vs tors. theta energy: -159.485 Dist. restrs. and SS energy: 11.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1996.243462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.243462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.622651 (E_RNA) where: Base-Base interactions energy: -1450.432 where: short stacking energy: -576.587 Base-Backbone interact. energy: 1.905 local terms energy: -554.095712 where: bonds (distance) C4'-P energy: -100.092 bonds (distance) P-C4' energy: -100.146 flat angles C4'-P-C4' energy: -126.644 flat angles P-C4'-P energy: -78.261 tors. eta vs tors. theta energy: -148.952 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: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1892.904158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.904158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.928822 (E_RNA) where: Base-Base interactions energy: -1372.972 where: short stacking energy: -561.652 Base-Backbone interact. energy: 4.368 local terms energy: -529.325083 where: bonds (distance) C4'-P energy: -106.809 bonds (distance) P-C4' energy: -90.770 flat angles C4'-P-C4' energy: -115.942 flat angles P-C4'-P energy: -65.636 tors. eta vs tors. theta energy: -150.169 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1799.842237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.842237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.015026 (E_RNA) where: Base-Base interactions energy: -1310.017 where: short stacking energy: -547.134 Base-Backbone interact. energy: -2.513 local terms energy: -496.485026 where: bonds (distance) C4'-P energy: -86.342 bonds (distance) P-C4' energy: -93.156 flat angles C4'-P-C4' energy: -114.925 flat angles P-C4'-P energy: -61.584 tors. eta vs tors. theta energy: -140.477 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: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1785.300537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.300537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.029712 (E_RNA) where: Base-Base interactions energy: -1302.751 where: short stacking energy: -544.145 Base-Backbone interact. energy: 1.788 local terms energy: -491.066110 where: bonds (distance) C4'-P energy: -80.869 bonds (distance) P-C4' energy: -93.407 flat angles C4'-P-C4' energy: -109.647 flat angles P-C4'-P energy: -58.254 tors. eta vs tors. theta energy: -148.889 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1648.382230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.382230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.619641 (E_RNA) where: Base-Base interactions energy: -1171.487 where: short stacking energy: -497.159 Base-Backbone interact. energy: -1.134 local terms energy: -485.999340 where: bonds (distance) C4'-P energy: -88.612 bonds (distance) P-C4' energy: -95.274 flat angles C4'-P-C4' energy: -114.272 flat angles P-C4'-P energy: -72.188 tors. eta vs tors. theta energy: -115.654 Dist. restrs. and SS energy: 10.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1550.698938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.698938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.084173 (E_RNA) where: Base-Base interactions energy: -1126.177 where: short stacking energy: -449.819 Base-Backbone interact. energy: 0.785 local terms energy: -432.692003 where: bonds (distance) C4'-P energy: -82.628 bonds (distance) P-C4' energy: -99.337 flat angles C4'-P-C4' energy: -93.477 flat angles P-C4'-P energy: -48.873 tors. eta vs tors. theta energy: -108.378 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1533.272945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.272945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.294979 (E_RNA) where: Base-Base interactions energy: -1115.191 where: short stacking energy: -456.789 Base-Backbone interact. energy: 3.017 local terms energy: -427.121361 where: bonds (distance) C4'-P energy: -78.015 bonds (distance) P-C4' energy: -80.832 flat angles C4'-P-C4' energy: -94.991 flat angles P-C4'-P energy: -67.461 tors. eta vs tors. theta energy: -105.823 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: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2171.295760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.295760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.083914 (E_RNA) where: Base-Base interactions energy: -1558.033 where: short stacking energy: -660.255 Base-Backbone interact. energy: -3.375 local terms energy: -616.675639 where: bonds (distance) C4'-P energy: -105.289 bonds (distance) P-C4' energy: -113.213 flat angles C4'-P-C4' energy: -131.233 flat angles P-C4'-P energy: -90.643 tors. eta vs tors. theta energy: -176.297 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2093.765540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.765540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.800827 (E_RNA) where: Base-Base interactions energy: -1498.994 where: short stacking energy: -632.341 Base-Backbone interact. energy: -2.822 local terms energy: -599.985453 where: bonds (distance) C4'-P energy: -111.030 bonds (distance) P-C4' energy: -112.846 flat angles C4'-P-C4' energy: -132.158 flat angles P-C4'-P energy: -76.050 tors. eta vs tors. theta energy: -167.902 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2069.415197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.415197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.619875 (E_RNA) where: Base-Base interactions energy: -1482.310 where: short stacking energy: -633.474 Base-Backbone interact. energy: -2.297 local terms energy: -593.012964 where: bonds (distance) C4'-P energy: -103.680 bonds (distance) P-C4' energy: -105.881 flat angles C4'-P-C4' energy: -126.446 flat angles P-C4'-P energy: -90.113 tors. eta vs tors. theta energy: -166.894 Dist. restrs. and SS energy: 8.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1960.319745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.319745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.691001 (E_RNA) where: Base-Base interactions energy: -1437.900 where: short stacking energy: -570.861 Base-Backbone interact. energy: 1.635 local terms energy: -527.425188 where: bonds (distance) C4'-P energy: -91.815 bonds (distance) P-C4' energy: -101.773 flat angles C4'-P-C4' energy: -121.156 flat angles P-C4'-P energy: -64.469 tors. eta vs tors. theta energy: -148.212 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: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1908.111651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.111651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.339414 (E_RNA) where: Base-Base interactions energy: -1372.349 where: short stacking energy: -578.630 Base-Backbone interact. energy: -1.786 local terms energy: -542.204120 where: bonds (distance) C4'-P energy: -88.182 bonds (distance) P-C4' energy: -102.065 flat angles C4'-P-C4' energy: -128.774 flat angles P-C4'-P energy: -76.460 tors. eta vs tors. theta energy: -146.723 Dist. restrs. and SS energy: 8.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1833.166683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.166683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.654233 (E_RNA) where: Base-Base interactions energy: -1328.732 where: short stacking energy: -531.500 Base-Backbone interact. energy: -2.588 local terms energy: -507.334311 where: bonds (distance) C4'-P energy: -101.436 bonds (distance) P-C4' energy: -90.278 flat angles C4'-P-C4' energy: -109.500 flat angles P-C4'-P energy: -72.528 tors. eta vs tors. theta energy: -133.592 Dist. restrs. and SS energy: 5.488 (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: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1729.360227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.360227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.360082 (E_RNA) where: Base-Base interactions energy: -1234.886 where: short stacking energy: -491.816 Base-Backbone interact. energy: -2.622 local terms energy: -500.851727 where: bonds (distance) C4'-P energy: -101.656 bonds (distance) P-C4' energy: -102.679 flat angles C4'-P-C4' energy: -96.249 flat angles P-C4'-P energy: -69.071 tors. eta vs tors. theta energy: -131.197 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1706.254735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.254735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.636333 (E_RNA) where: Base-Base interactions energy: -1226.300 where: short stacking energy: -496.358 Base-Backbone interact. energy: 0.432 local terms energy: -487.768197 where: bonds (distance) C4'-P energy: -105.536 bonds (distance) P-C4' energy: -93.839 flat angles C4'-P-C4' energy: -96.135 flat angles P-C4'-P energy: -71.404 tors. eta vs tors. theta energy: -120.853 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: 124 Temperature: 1.300000 Total energy: -1571.128715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.128715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.783241 (E_RNA) where: Base-Base interactions energy: -1124.120 where: short stacking energy: -482.905 Base-Backbone interact. energy: -4.461 local terms energy: -456.202779 where: bonds (distance) C4'-P energy: -78.995 bonds (distance) P-C4' energy: -95.262 flat angles C4'-P-C4' energy: -102.578 flat angles P-C4'-P energy: -57.093 tors. eta vs tors. theta energy: -122.275 Dist. restrs. and SS energy: 13.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1542.149429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.149429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.570353 (E_RNA) where: Base-Base interactions energy: -1090.444 where: short stacking energy: -449.981 Base-Backbone interact. energy: -2.987 local terms energy: -459.139994 where: bonds (distance) C4'-P energy: -86.571 bonds (distance) P-C4' energy: -92.547 flat angles C4'-P-C4' energy: -103.577 flat angles P-C4'-P energy: -56.235 tors. eta vs tors. theta energy: -120.210 Dist. restrs. and SS energy: 10.421 (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: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2166.061719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.061719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.999735 (E_RNA) where: Base-Base interactions energy: -1559.448 where: short stacking energy: -644.331 Base-Backbone interact. energy: -1.032 local terms energy: -611.520373 where: bonds (distance) C4'-P energy: -113.396 bonds (distance) P-C4' energy: -107.372 flat angles C4'-P-C4' energy: -130.316 flat angles P-C4'-P energy: -88.414 tors. eta vs tors. theta energy: -172.022 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2105.716265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.716265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.227472 (E_RNA) where: Base-Base interactions energy: -1494.430 where: short stacking energy: -625.143 Base-Backbone interact. energy: -0.605 local terms energy: -614.192458 where: bonds (distance) C4'-P energy: -107.825 bonds (distance) P-C4' energy: -111.624 flat angles C4'-P-C4' energy: -137.928 flat angles P-C4'-P energy: -87.456 tors. eta vs tors. theta energy: -169.359 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2048.870370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.870370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.263390 (E_RNA) where: Base-Base interactions energy: -1487.313 where: short stacking energy: -602.361 Base-Backbone interact. energy: -3.053 local terms energy: -562.897769 where: bonds (distance) C4'-P energy: -93.319 bonds (distance) P-C4' energy: -103.888 flat angles C4'-P-C4' energy: -127.558 flat angles P-C4'-P energy: -79.620 tors. eta vs tors. theta energy: -158.513 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1987.808113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.808113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.009886 (E_RNA) where: Base-Base interactions energy: -1442.238 where: short stacking energy: -584.600 Base-Backbone interact. energy: 1.770 local terms energy: -552.542184 where: bonds (distance) C4'-P energy: -103.267 bonds (distance) P-C4' energy: -86.937 flat angles C4'-P-C4' energy: -122.724 flat angles P-C4'-P energy: -77.224 tors. eta vs tors. theta energy: -162.389 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1912.243548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.243548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.754633 (E_RNA) where: Base-Base interactions energy: -1392.545 where: short stacking energy: -546.250 Base-Backbone interact. energy: -1.627 local terms energy: -523.583021 where: bonds (distance) C4'-P energy: -97.363 bonds (distance) P-C4' energy: -104.424 flat angles C4'-P-C4' energy: -117.664 flat angles P-C4'-P energy: -70.287 tors. eta vs tors. theta energy: -133.846 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: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1835.886858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.886858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.946816 (E_RNA) where: Base-Base interactions energy: -1328.010 where: short stacking energy: -549.671 Base-Backbone interact. energy: -0.066 local terms energy: -519.870068 where: bonds (distance) C4'-P energy: -82.714 bonds (distance) P-C4' energy: -99.878 flat angles C4'-P-C4' energy: -116.952 flat angles P-C4'-P energy: -81.795 tors. eta vs tors. theta energy: -138.530 Dist. restrs. and SS energy: 12.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1806.692974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.692974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.927316 (E_RNA) where: Base-Base interactions energy: -1328.490 where: short stacking energy: -554.927 Base-Backbone interact. energy: -2.164 local terms energy: -483.273600 where: bonds (distance) C4'-P energy: -66.252 bonds (distance) P-C4' energy: -95.006 flat angles C4'-P-C4' energy: -113.045 flat angles P-C4'-P energy: -67.314 tors. eta vs tors. theta energy: -141.657 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1755.991498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.991498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.496495 (E_RNA) where: Base-Base interactions energy: -1300.960 where: short stacking energy: -522.257 Base-Backbone interact. energy: -1.558 local terms energy: -455.977995 where: bonds (distance) C4'-P energy: -73.957 bonds (distance) P-C4' energy: -85.950 flat angles C4'-P-C4' energy: -96.482 flat angles P-C4'-P energy: -71.481 tors. eta vs tors. theta energy: -128.109 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: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1608.235595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.235595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.598965 (E_RNA) where: Base-Base interactions energy: -1163.042 where: short stacking energy: -473.642 Base-Backbone interact. energy: -1.678 local terms energy: -454.878853 where: bonds (distance) C4'-P energy: -85.106 bonds (distance) P-C4' energy: -91.997 flat angles C4'-P-C4' energy: -103.872 flat angles P-C4'-P energy: -64.105 tors. eta vs tors. theta energy: -109.800 Dist. restrs. and SS energy: 11.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1547.829017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.829017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.188455 (E_RNA) where: Base-Base interactions energy: -1125.893 where: short stacking energy: -459.356 Base-Backbone interact. energy: -2.211 local terms energy: -428.085027 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -76.703 flat angles C4'-P-C4' energy: -102.450 flat angles P-C4'-P energy: -63.784 tors. eta vs tors. theta energy: -121.225 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2169.808001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.808001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.684823 (E_RNA) where: Base-Base interactions energy: -1553.573 where: short stacking energy: -645.904 Base-Backbone interact. energy: -2.463 local terms energy: -619.648779 where: bonds (distance) C4'-P energy: -106.909 bonds (distance) P-C4' energy: -124.740 flat angles C4'-P-C4' energy: -121.916 flat angles P-C4'-P energy: -92.042 tors. eta vs tors. theta energy: -174.043 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2109.673013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.673013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.368704 (E_RNA) where: Base-Base interactions energy: -1521.238 where: short stacking energy: -616.463 Base-Backbone interact. energy: -1.893 local terms energy: -589.238526 where: bonds (distance) C4'-P energy: -96.376 bonds (distance) P-C4' energy: -115.418 flat angles C4'-P-C4' energy: -130.039 flat angles P-C4'-P energy: -79.943 tors. eta vs tors. theta energy: -167.462 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2027.907719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.907719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.529575 (E_RNA) where: Base-Base interactions energy: -1466.007 where: short stacking energy: -585.384 Base-Backbone interact. energy: -1.387 local terms energy: -567.135107 where: bonds (distance) C4'-P energy: -99.127 bonds (distance) P-C4' energy: -106.690 flat angles C4'-P-C4' energy: -113.682 flat angles P-C4'-P energy: -82.240 tors. eta vs tors. theta energy: -165.396 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2014.101203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.101203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.004081 (E_RNA) where: Base-Base interactions energy: -1461.597 where: short stacking energy: -595.771 Base-Backbone interact. energy: 3.767 local terms energy: -565.173489 where: bonds (distance) C4'-P energy: -93.806 bonds (distance) P-C4' energy: -113.098 flat angles C4'-P-C4' energy: -127.593 flat angles P-C4'-P energy: -81.747 tors. eta vs tors. theta energy: -148.929 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1903.008435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.008435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.192468 (E_RNA) where: Base-Base interactions energy: -1400.012 where: short stacking energy: -580.097 Base-Backbone interact. energy: 0.609 local terms energy: -513.788802 where: bonds (distance) C4'-P energy: -79.851 bonds (distance) P-C4' energy: -92.640 flat angles C4'-P-C4' energy: -110.716 flat angles P-C4'-P energy: -77.070 tors. eta vs tors. theta energy: -153.511 Dist. restrs. and SS energy: 10.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1874.549094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.549094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.067228 (E_RNA) where: Base-Base interactions energy: -1359.904 where: short stacking energy: -572.116 Base-Backbone interact. energy: -1.992 local terms energy: -522.171150 where: bonds (distance) C4'-P energy: -96.514 bonds (distance) P-C4' energy: -99.715 flat angles C4'-P-C4' energy: -109.418 flat angles P-C4'-P energy: -63.562 tors. eta vs tors. theta energy: -152.962 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1755.614329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.614329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.580691 (E_RNA) where: Base-Base interactions energy: -1274.534 where: short stacking energy: -510.556 Base-Backbone interact. energy: -0.993 local terms energy: -487.054284 where: bonds (distance) C4'-P energy: -93.356 bonds (distance) P-C4' energy: -80.851 flat angles C4'-P-C4' energy: -109.619 flat angles P-C4'-P energy: -63.761 tors. eta vs tors. theta energy: -139.466 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1740.516220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.516220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.520428 (E_RNA) where: Base-Base interactions energy: -1265.310 where: short stacking energy: -533.821 Base-Backbone interact. energy: 2.891 local terms energy: -489.101492 where: bonds (distance) C4'-P energy: -90.762 bonds (distance) P-C4' energy: -92.024 flat angles C4'-P-C4' energy: -104.921 flat angles P-C4'-P energy: -64.694 tors. eta vs tors. theta energy: -136.700 Dist. restrs. and SS energy: 11.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1591.523382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.523382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.025855 (E_RNA) where: Base-Base interactions energy: -1159.626 where: short stacking energy: -490.269 Base-Backbone interact. energy: -2.018 local terms energy: -441.382319 where: bonds (distance) C4'-P energy: -88.400 bonds (distance) P-C4' energy: -81.234 flat angles C4'-P-C4' energy: -111.790 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -121.985 Dist. restrs. and SS energy: 11.502 (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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1519.769583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.769583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.750597 (E_RNA) where: Base-Base interactions energy: -1115.859 where: short stacking energy: -445.629 Base-Backbone interact. energy: 2.036 local terms energy: -419.928052 where: bonds (distance) C4'-P energy: -73.993 bonds (distance) P-C4' energy: -88.505 flat angles C4'-P-C4' energy: -88.189 flat angles P-C4'-P energy: -71.705 tors. eta vs tors. theta energy: -97.535 Dist. restrs. and SS energy: 13.981 (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: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2186.549442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.549442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.730460 (E_RNA) where: Base-Base interactions energy: -1553.804 where: short stacking energy: -645.336 Base-Backbone interact. energy: 0.408 local terms energy: -638.334382 where: bonds (distance) C4'-P energy: -114.466 bonds (distance) P-C4' energy: -129.500 flat angles C4'-P-C4' energy: -133.846 flat angles P-C4'-P energy: -83.239 tors. eta vs tors. theta energy: -177.282 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2101.210523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.210523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.786057 (E_RNA) where: Base-Base interactions energy: -1497.895 where: short stacking energy: -631.174 Base-Backbone interact. energy: -1.517 local terms energy: -604.374487 where: bonds (distance) C4'-P energy: -107.057 bonds (distance) P-C4' energy: -106.353 flat angles C4'-P-C4' energy: -125.998 flat angles P-C4'-P energy: -93.527 tors. eta vs tors. theta energy: -171.441 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2050.345627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.345627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.245306 (E_RNA) where: Base-Base interactions energy: -1498.304 where: short stacking energy: -625.716 Base-Backbone interact. energy: -0.628 local terms energy: -556.313771 where: bonds (distance) C4'-P energy: -91.219 bonds (distance) P-C4' energy: -108.613 flat angles C4'-P-C4' energy: -113.480 flat angles P-C4'-P energy: -74.796 tors. eta vs tors. theta energy: -168.205 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1949.078072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.078072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.144568 (E_RNA) where: Base-Base interactions energy: -1387.985 where: short stacking energy: -567.719 Base-Backbone interact. energy: -2.144 local terms energy: -568.015804 where: bonds (distance) C4'-P energy: -103.398 bonds (distance) P-C4' energy: -116.503 flat angles C4'-P-C4' energy: -115.181 flat angles P-C4'-P energy: -81.615 tors. eta vs tors. theta energy: -151.319 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1947.747134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.747134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.680436 (E_RNA) where: Base-Base interactions energy: -1400.733 where: short stacking energy: -569.744 Base-Backbone interact. energy: -1.624 local terms energy: -556.323073 where: bonds (distance) C4'-P energy: -95.681 bonds (distance) P-C4' energy: -112.951 flat angles C4'-P-C4' energy: -111.693 flat angles P-C4'-P energy: -86.114 tors. eta vs tors. theta energy: -149.884 Dist. restrs. and SS energy: 10.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1840.521258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.521258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.266873 (E_RNA) where: Base-Base interactions energy: -1327.567 where: short stacking energy: -568.393 Base-Backbone interact. energy: 0.193 local terms energy: -518.892529 where: bonds (distance) C4'-P energy: -103.591 bonds (distance) P-C4' energy: -94.465 flat angles C4'-P-C4' energy: -105.122 flat angles P-C4'-P energy: -69.853 tors. eta vs tors. theta energy: -145.862 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: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1788.127971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.127971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.312028 (E_RNA) where: Base-Base interactions energy: -1300.489 where: short stacking energy: -521.166 Base-Backbone interact. energy: -0.977 local terms energy: -497.846020 where: bonds (distance) C4'-P energy: -97.358 bonds (distance) P-C4' energy: -101.721 flat angles C4'-P-C4' energy: -101.717 flat angles P-C4'-P energy: -58.471 tors. eta vs tors. theta energy: -138.578 Dist. restrs. and SS energy: 11.184 (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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1679.378026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.378026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.807975 (E_RNA) where: Base-Base interactions energy: -1198.342 where: short stacking energy: -488.753 Base-Backbone interact. energy: -2.112 local terms energy: -487.353814 where: bonds (distance) C4'-P energy: -92.699 bonds (distance) P-C4' energy: -93.912 flat angles C4'-P-C4' energy: -116.910 flat angles P-C4'-P energy: -63.045 tors. eta vs tors. theta energy: -120.787 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1628.264963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.264963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.396802 (E_RNA) where: Base-Base interactions energy: -1188.916 where: short stacking energy: -476.815 Base-Backbone interact. energy: -0.178 local terms energy: -443.302550 where: bonds (distance) C4'-P energy: -83.313 bonds (distance) P-C4' energy: -82.092 flat angles C4'-P-C4' energy: -115.949 flat angles P-C4'-P energy: -48.789 tors. eta vs tors. theta energy: -113.160 Dist. restrs. and SS energy: 4.132 (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: 127 Temperature: 1.350000 Total energy: -1577.425276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.425276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.274592 (E_RNA) where: Base-Base interactions energy: -1134.861 where: short stacking energy: -449.923 Base-Backbone interact. energy: -0.122 local terms energy: -456.292036 where: bonds (distance) C4'-P energy: -78.983 bonds (distance) P-C4' energy: -93.635 flat angles C4'-P-C4' energy: -107.780 flat angles P-C4'-P energy: -71.449 tors. eta vs tors. theta energy: -104.445 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: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2187.361351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.361351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.777530 (E_RNA) where: Base-Base interactions energy: -1571.065 where: short stacking energy: -651.041 Base-Backbone interact. energy: -2.198 local terms energy: -622.514855 where: bonds (distance) C4'-P energy: -112.319 bonds (distance) P-C4' energy: -118.967 flat angles C4'-P-C4' energy: -128.730 flat angles P-C4'-P energy: -80.795 tors. eta vs tors. theta energy: -181.704 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2139.304864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.304864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.785345 (E_RNA) where: Base-Base interactions energy: -1540.506 where: short stacking energy: -645.040 Base-Backbone interact. energy: -1.625 local terms energy: -599.654939 where: bonds (distance) C4'-P energy: -96.492 bonds (distance) P-C4' energy: -113.447 flat angles C4'-P-C4' energy: -132.047 flat angles P-C4'-P energy: -85.130 tors. eta vs tors. theta energy: -172.539 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: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2039.069540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.069540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.772911 (E_RNA) where: Base-Base interactions energy: -1451.243 where: short stacking energy: -597.535 Base-Backbone interact. energy: -2.529 local terms energy: -589.001024 where: bonds (distance) C4'-P energy: -114.898 bonds (distance) P-C4' energy: -111.691 flat angles C4'-P-C4' energy: -113.553 flat angles P-C4'-P energy: -81.637 tors. eta vs tors. theta energy: -167.223 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1967.671889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.671889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.117068 (E_RNA) where: Base-Base interactions energy: -1436.026 where: short stacking energy: -606.220 Base-Backbone interact. energy: -3.565 local terms energy: -537.525835 where: bonds (distance) C4'-P energy: -100.907 bonds (distance) P-C4' energy: -89.017 flat angles C4'-P-C4' energy: -114.338 flat angles P-C4'-P energy: -78.649 tors. eta vs tors. theta energy: -154.614 Dist. restrs. and SS energy: 9.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1972.291051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.291051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.399066 (E_RNA) where: Base-Base interactions energy: -1447.464 where: short stacking energy: -616.414 Base-Backbone interact. energy: 0.028 local terms energy: -533.962862 where: bonds (distance) C4'-P energy: -85.959 bonds (distance) P-C4' energy: -91.979 flat angles C4'-P-C4' energy: -109.119 flat angles P-C4'-P energy: -78.935 tors. eta vs tors. theta energy: -167.971 Dist. restrs. and SS energy: 9.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1866.480601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.480601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.615174 (E_RNA) where: Base-Base interactions energy: -1338.170 where: short stacking energy: -578.748 Base-Backbone interact. energy: -0.132 local terms energy: -533.313426 where: bonds (distance) C4'-P energy: -90.519 bonds (distance) P-C4' energy: -92.928 flat angles C4'-P-C4' energy: -114.786 flat angles P-C4'-P energy: -74.396 tors. eta vs tors. theta energy: -160.686 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1802.962051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.962051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.482119 (E_RNA) where: Base-Base interactions energy: -1337.643 where: short stacking energy: -538.601 Base-Backbone interact. energy: 2.301 local terms energy: -482.140589 where: bonds (distance) C4'-P energy: -96.312 bonds (distance) P-C4' energy: -89.713 flat angles C4'-P-C4' energy: -100.187 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -144.530 Dist. restrs. and SS energy: 14.520 (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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1728.112204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.112204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.082938 (E_RNA) where: Base-Base interactions energy: -1231.379 where: short stacking energy: -520.813 Base-Backbone interact. energy: -1.718 local terms energy: -503.985802 where: bonds (distance) C4'-P energy: -92.724 bonds (distance) P-C4' energy: -108.184 flat angles C4'-P-C4' energy: -96.521 flat angles P-C4'-P energy: -70.155 tors. eta vs tors. theta energy: -136.402 Dist. restrs. and SS energy: 8.971 (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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1649.083489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.083489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.625453 (E_RNA) where: Base-Base interactions energy: -1186.129 where: short stacking energy: -485.707 Base-Backbone interact. energy: -0.965 local terms energy: -468.531094 where: bonds (distance) C4'-P energy: -85.446 bonds (distance) P-C4' energy: -87.662 flat angles C4'-P-C4' energy: -105.772 flat angles P-C4'-P energy: -63.719 tors. eta vs tors. theta energy: -125.933 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1513.450864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.450864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.814602 (E_RNA) where: Base-Base interactions energy: -1094.130 where: short stacking energy: -473.144 Base-Backbone interact. energy: 1.455 local terms energy: -440.139789 where: bonds (distance) C4'-P energy: -90.372 bonds (distance) P-C4' energy: -74.774 flat angles C4'-P-C4' energy: -89.689 flat angles P-C4'-P energy: -64.474 tors. eta vs tors. theta energy: -120.831 Dist. restrs. and SS energy: 19.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2175.232769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.232769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.111047 (E_RNA) where: Base-Base interactions energy: -1563.918 where: short stacking energy: -642.345 Base-Backbone interact. energy: -3.887 local terms energy: -613.305512 where: bonds (distance) C4'-P energy: -116.949 bonds (distance) P-C4' energy: -115.615 flat angles C4'-P-C4' energy: -124.887 flat angles P-C4'-P energy: -81.867 tors. eta vs tors. theta energy: -173.987 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: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2106.044100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.044100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.211999 (E_RNA) where: Base-Base interactions energy: -1529.570 where: short stacking energy: -632.783 Base-Backbone interact. energy: 5.085 local terms energy: -585.726518 where: bonds (distance) C4'-P energy: -106.271 bonds (distance) P-C4' energy: -104.746 flat angles C4'-P-C4' energy: -123.915 flat angles P-C4'-P energy: -80.866 tors. eta vs tors. theta energy: -169.928 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2051.388853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.388853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.728930 (E_RNA) where: Base-Base interactions energy: -1481.976 where: short stacking energy: -615.985 Base-Backbone interact. energy: -3.910 local terms energy: -572.842852 where: bonds (distance) C4'-P energy: -114.613 bonds (distance) P-C4' energy: -101.346 flat angles C4'-P-C4' energy: -112.934 flat angles P-C4'-P energy: -81.275 tors. eta vs tors. theta energy: -162.674 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: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2012.030559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.030559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.402947 (E_RNA) where: Base-Base interactions energy: -1449.058 where: short stacking energy: -614.083 Base-Backbone interact. energy: -1.851 local terms energy: -566.493487 where: bonds (distance) C4'-P energy: -105.691 bonds (distance) P-C4' energy: -93.896 flat angles C4'-P-C4' energy: -122.338 flat angles P-C4'-P energy: -78.315 tors. eta vs tors. theta energy: -166.253 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1916.311371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.311371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.586126 (E_RNA) where: Base-Base interactions energy: -1394.883 where: short stacking energy: -566.002 Base-Backbone interact. energy: -4.263 local terms energy: -525.440957 where: bonds (distance) C4'-P energy: -93.530 bonds (distance) P-C4' energy: -98.295 flat angles C4'-P-C4' energy: -117.721 flat angles P-C4'-P energy: -72.384 tors. eta vs tors. theta energy: -143.511 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: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1844.806763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.806763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.005586 (E_RNA) where: Base-Base interactions energy: -1333.560 where: short stacking energy: -536.420 Base-Backbone interact. energy: -0.914 local terms energy: -519.531421 where: bonds (distance) C4'-P energy: -85.093 bonds (distance) P-C4' energy: -96.980 flat angles C4'-P-C4' energy: -117.857 flat angles P-C4'-P energy: -76.594 tors. eta vs tors. theta energy: -143.007 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1767.848306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.848306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.303950 (E_RNA) where: Base-Base interactions energy: -1260.909 where: short stacking energy: -517.124 Base-Backbone interact. energy: -2.958 local terms energy: -509.437320 where: bonds (distance) C4'-P energy: -82.022 bonds (distance) P-C4' energy: -90.539 flat angles C4'-P-C4' energy: -120.276 flat angles P-C4'-P energy: -68.141 tors. eta vs tors. theta energy: -148.459 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1712.542179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.542179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.926688 (E_RNA) where: Base-Base interactions energy: -1239.621 where: short stacking energy: -493.102 Base-Backbone interact. energy: -1.202 local terms energy: -480.104275 where: bonds (distance) C4'-P energy: -74.496 bonds (distance) P-C4' energy: -103.831 flat angles C4'-P-C4' energy: -103.720 flat angles P-C4'-P energy: -74.355 tors. eta vs tors. theta energy: -123.702 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: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1612.813247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.813247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.095061 (E_RNA) where: Base-Base interactions energy: -1198.658 where: short stacking energy: -497.913 Base-Backbone interact. energy: -0.738 local terms energy: -420.698943 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -92.051 flat angles C4'-P-C4' energy: -95.913 flat angles P-C4'-P energy: -58.027 tors. eta vs tors. theta energy: -115.814 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1578.160144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.160144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.690790 (E_RNA) where: Base-Base interactions energy: -1170.392 where: short stacking energy: -465.168 Base-Backbone interact. energy: -3.260 local terms energy: -420.039371 where: bonds (distance) C4'-P energy: -89.137 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -109.731 flat angles P-C4'-P energy: -63.595 tors. eta vs tors. theta energy: -101.082 Dist. restrs. and SS energy: 15.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2192.041506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.041506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.345823 (E_RNA) where: Base-Base interactions energy: -1560.030 where: short stacking energy: -650.786 Base-Backbone interact. energy: -1.792 local terms energy: -638.523599 where: bonds (distance) C4'-P energy: -116.785 bonds (distance) P-C4' energy: -113.866 flat angles C4'-P-C4' energy: -136.308 flat angles P-C4'-P energy: -89.588 tors. eta vs tors. theta energy: -181.977 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2115.418580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.418580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.240272 (E_RNA) where: Base-Base interactions energy: -1505.219 where: short stacking energy: -617.264 Base-Backbone interact. energy: -2.902 local terms energy: -611.119335 where: bonds (distance) C4'-P energy: -118.476 bonds (distance) P-C4' energy: -122.011 flat angles C4'-P-C4' energy: -125.374 flat angles P-C4'-P energy: -78.598 tors. eta vs tors. theta energy: -166.661 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: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2075.096398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.096398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.401951 (E_RNA) where: Base-Base interactions energy: -1477.154 where: short stacking energy: -631.099 Base-Backbone interact. energy: -3.969 local terms energy: -598.279012 where: bonds (distance) C4'-P energy: -99.230 bonds (distance) P-C4' energy: -115.997 flat angles C4'-P-C4' energy: -119.765 flat angles P-C4'-P energy: -91.410 tors. eta vs tors. theta energy: -171.878 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: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1964.988359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.988359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.017793 (E_RNA) where: Base-Base interactions energy: -1407.889 where: short stacking energy: -574.680 Base-Backbone interact. energy: -1.130 local terms energy: -558.998331 where: bonds (distance) C4'-P energy: -99.933 bonds (distance) P-C4' energy: -111.786 flat angles C4'-P-C4' energy: -123.133 flat angles P-C4'-P energy: -72.086 tors. eta vs tors. theta energy: -152.060 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1898.440239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.440239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.552167 (E_RNA) where: Base-Base interactions energy: -1389.291 where: short stacking energy: -551.419 Base-Backbone interact. energy: -1.377 local terms energy: -515.883735 where: bonds (distance) C4'-P energy: -78.123 bonds (distance) P-C4' energy: -101.284 flat angles C4'-P-C4' energy: -114.539 flat angles P-C4'-P energy: -70.502 tors. eta vs tors. theta energy: -151.436 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1842.984156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.984156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.551097 (E_RNA) where: Base-Base interactions energy: -1327.010 where: short stacking energy: -540.250 Base-Backbone interact. energy: -1.858 local terms energy: -520.683344 where: bonds (distance) C4'-P energy: -100.311 bonds (distance) P-C4' energy: -107.457 flat angles C4'-P-C4' energy: -115.512 flat angles P-C4'-P energy: -63.330 tors. eta vs tors. theta energy: -134.073 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: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1779.952167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.952167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.738953 (E_RNA) where: Base-Base interactions energy: -1276.446 where: short stacking energy: -514.869 Base-Backbone interact. energy: -2.537 local terms energy: -510.756468 where: bonds (distance) C4'-P energy: -96.108 bonds (distance) P-C4' energy: -93.593 flat angles C4'-P-C4' energy: -115.294 flat angles P-C4'-P energy: -70.603 tors. eta vs tors. theta energy: -135.158 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1719.220636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.220636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.971126 (E_RNA) where: Base-Base interactions energy: -1237.726 where: short stacking energy: -516.442 Base-Backbone interact. energy: 3.175 local terms energy: -488.420212 where: bonds (distance) C4'-P energy: -82.335 bonds (distance) P-C4' energy: -100.239 flat angles C4'-P-C4' energy: -111.873 flat angles P-C4'-P energy: -61.230 tors. eta vs tors. theta energy: -132.743 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1605.086742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.086742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.528191 (E_RNA) where: Base-Base interactions energy: -1181.896 where: short stacking energy: -489.082 Base-Backbone interact. energy: 1.451 local terms energy: -441.082740 where: bonds (distance) C4'-P energy: -84.400 bonds (distance) P-C4' energy: -69.968 flat angles C4'-P-C4' energy: -108.724 flat angles P-C4'-P energy: -68.398 tors. eta vs tors. theta energy: -109.592 Dist. restrs. and SS energy: 16.441 (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: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1528.354869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.354869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.440466 (E_RNA) where: Base-Base interactions energy: -1099.600 where: short stacking energy: -436.917 Base-Backbone interact. energy: 1.343 local terms energy: -437.182602 where: bonds (distance) C4'-P energy: -75.821 bonds (distance) P-C4' energy: -93.190 flat angles C4'-P-C4' energy: -91.708 flat angles P-C4'-P energy: -69.194 tors. eta vs tors. theta energy: -107.269 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2190.077596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.077596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.968066 (E_RNA) where: Base-Base interactions energy: -1563.563 where: short stacking energy: -653.455 Base-Backbone interact. energy: -3.832 local terms energy: -630.572738 where: bonds (distance) C4'-P energy: -111.469 bonds (distance) P-C4' energy: -114.264 flat angles C4'-P-C4' energy: -135.778 flat angles P-C4'-P energy: -87.389 tors. eta vs tors. theta energy: -181.673 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2095.430232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.430232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.338572 (E_RNA) where: Base-Base interactions energy: -1513.176 where: short stacking energy: -621.509 Base-Backbone interact. energy: 1.646 local terms energy: -588.808471 where: bonds (distance) C4'-P energy: -105.790 bonds (distance) P-C4' energy: -106.446 flat angles C4'-P-C4' energy: -129.392 flat angles P-C4'-P energy: -87.789 tors. eta vs tors. theta energy: -159.391 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2070.331575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.331575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.286216 (E_RNA) where: Base-Base interactions energy: -1494.518 where: short stacking energy: -630.611 Base-Backbone interact. energy: -2.366 local terms energy: -577.401322 where: bonds (distance) C4'-P energy: -102.483 bonds (distance) P-C4' energy: -103.042 flat angles C4'-P-C4' energy: -121.881 flat angles P-C4'-P energy: -78.024 tors. eta vs tors. theta energy: -171.971 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: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1946.108727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.108727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.571820 (E_RNA) where: Base-Base interactions energy: -1437.049 where: short stacking energy: -585.158 Base-Backbone interact. energy: -3.579 local terms energy: -515.943757 where: bonds (distance) C4'-P energy: -99.344 bonds (distance) P-C4' energy: -87.171 flat angles C4'-P-C4' energy: -110.695 flat angles P-C4'-P energy: -64.526 tors. eta vs tors. theta energy: -154.207 Dist. restrs. and SS energy: 10.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1937.356841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.356841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.636987 (E_RNA) where: Base-Base interactions energy: -1398.200 where: short stacking energy: -568.176 Base-Backbone interact. energy: -2.393 local terms energy: -546.044497 where: bonds (distance) C4'-P energy: -103.743 bonds (distance) P-C4' energy: -104.043 flat angles C4'-P-C4' energy: -110.370 flat angles P-C4'-P energy: -82.301 tors. eta vs tors. theta energy: -145.588 Dist. restrs. and SS energy: 9.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1840.151685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.151685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.015114 (E_RNA) where: Base-Base interactions energy: -1316.770 where: short stacking energy: -524.170 Base-Backbone interact. energy: 0.635 local terms energy: -531.880064 where: bonds (distance) C4'-P energy: -102.335 bonds (distance) P-C4' energy: -98.655 flat angles C4'-P-C4' energy: -107.461 flat angles P-C4'-P energy: -70.329 tors. eta vs tors. theta energy: -153.099 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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1755.001339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.001339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.342295 (E_RNA) where: Base-Base interactions energy: -1255.469 where: short stacking energy: -556.448 Base-Backbone interact. energy: 4.338 local terms energy: -519.211179 where: bonds (distance) C4'-P energy: -103.520 bonds (distance) P-C4' energy: -107.555 flat angles C4'-P-C4' energy: -110.831 flat angles P-C4'-P energy: -60.791 tors. eta vs tors. theta energy: -136.514 Dist. restrs. and SS energy: 15.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1686.473721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.473721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.561337 (E_RNA) where: Base-Base interactions energy: -1226.402 where: short stacking energy: -501.065 Base-Backbone interact. energy: -0.618 local terms energy: -466.540859 where: bonds (distance) C4'-P energy: -78.675 bonds (distance) P-C4' energy: -89.365 flat angles C4'-P-C4' energy: -108.343 flat angles P-C4'-P energy: -66.979 tors. eta vs tors. theta energy: -123.178 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: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1589.428434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.428434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.789199 (E_RNA) where: Base-Base interactions energy: -1148.016 where: short stacking energy: -458.053 Base-Backbone interact. energy: -2.802 local terms energy: -454.971578 where: bonds (distance) C4'-P energy: -89.097 bonds (distance) P-C4' energy: -93.961 flat angles C4'-P-C4' energy: -94.538 flat angles P-C4'-P energy: -65.014 tors. eta vs tors. theta energy: -112.363 Dist. restrs. and SS energy: 16.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1548.443526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.443526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.964164 (E_RNA) where: Base-Base interactions energy: -1128.590 where: short stacking energy: -454.384 Base-Backbone interact. energy: 0.209 local terms energy: -425.582806 where: bonds (distance) C4'-P energy: -76.525 bonds (distance) P-C4' energy: -89.296 flat angles C4'-P-C4' energy: -98.797 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -108.899 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2185.596382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.596382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.304898 (E_RNA) where: Base-Base interactions energy: -1583.070 where: short stacking energy: -662.638 Base-Backbone interact. energy: -4.230 local terms energy: -604.004843 where: bonds (distance) C4'-P energy: -95.982 bonds (distance) P-C4' energy: -114.514 flat angles C4'-P-C4' energy: -126.144 flat angles P-C4'-P energy: -91.883 tors. eta vs tors. theta energy: -175.481 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: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2120.346219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.346219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.691567 (E_RNA) where: Base-Base interactions energy: -1526.905 where: short stacking energy: -631.660 Base-Backbone interact. energy: -1.351 local terms energy: -596.435590 where: bonds (distance) C4'-P energy: -107.905 bonds (distance) P-C4' energy: -88.770 flat angles C4'-P-C4' energy: -132.635 flat angles P-C4'-P energy: -93.285 tors. eta vs tors. theta energy: -173.840 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2042.232153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.232153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.898062 (E_RNA) where: Base-Base interactions energy: -1465.710 where: short stacking energy: -618.546 Base-Backbone interact. energy: -2.700 local terms energy: -576.488859 where: bonds (distance) C4'-P energy: -97.905 bonds (distance) P-C4' energy: -102.027 flat angles C4'-P-C4' energy: -122.070 flat angles P-C4'-P energy: -78.383 tors. eta vs tors. theta energy: -176.105 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: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1984.054372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.054372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.820082 (E_RNA) where: Base-Base interactions energy: -1441.495 where: short stacking energy: -591.917 Base-Backbone interact. energy: -1.338 local terms energy: -548.987493 where: bonds (distance) C4'-P energy: -105.592 bonds (distance) P-C4' energy: -96.332 flat angles C4'-P-C4' energy: -114.358 flat angles P-C4'-P energy: -78.460 tors. eta vs tors. theta energy: -154.246 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: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1997.962527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.962527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.018443 (E_RNA) where: Base-Base interactions energy: -1444.620 where: short stacking energy: -595.377 Base-Backbone interact. energy: -2.390 local terms energy: -562.008548 where: bonds (distance) C4'-P energy: -101.363 bonds (distance) P-C4' energy: -84.924 flat angles C4'-P-C4' energy: -122.012 flat angles P-C4'-P energy: -91.339 tors. eta vs tors. theta energy: -162.371 Dist. restrs. and SS energy: 11.056 (S_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: 132 Temperature: 1.150000 Total energy: -1876.783509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.783509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.825109 (E_RNA) where: Base-Base interactions energy: -1337.351 where: short stacking energy: -543.455 Base-Backbone interact. energy: -2.399 local terms energy: -541.075130 where: bonds (distance) C4'-P energy: -105.466 bonds (distance) P-C4' energy: -114.057 flat angles C4'-P-C4' energy: -111.014 flat angles P-C4'-P energy: -74.129 tors. eta vs tors. theta energy: -136.410 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1756.343859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.343859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.328793 (E_RNA) where: Base-Base interactions energy: -1276.867 where: short stacking energy: -532.855 Base-Backbone interact. energy: -0.947 local terms energy: -487.514864 where: bonds (distance) C4'-P energy: -94.429 bonds (distance) P-C4' energy: -110.154 flat angles C4'-P-C4' energy: -99.042 flat angles P-C4'-P energy: -58.946 tors. eta vs tors. theta energy: -124.944 Dist. restrs. and SS energy: 8.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1698.188704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.188704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.047459 (E_RNA) where: Base-Base interactions energy: -1203.674 where: short stacking energy: -513.867 Base-Backbone interact. energy: -2.052 local terms energy: -497.321846 where: bonds (distance) C4'-P energy: -88.131 bonds (distance) P-C4' energy: -88.082 flat angles C4'-P-C4' energy: -113.514 flat angles P-C4'-P energy: -73.133 tors. eta vs tors. theta energy: -134.462 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1600.777717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.777717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.837250 (E_RNA) where: Base-Base interactions energy: -1165.838 where: short stacking energy: -466.516 Base-Backbone interact. energy: 7.608 local terms energy: -462.606807 where: bonds (distance) C4'-P energy: -82.700 bonds (distance) P-C4' energy: -96.286 flat angles C4'-P-C4' energy: -106.443 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -121.706 Dist. restrs. and SS energy: 20.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1471.634710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.634710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.706844 (E_RNA) where: Base-Base interactions energy: -1058.723 where: short stacking energy: -438.279 Base-Backbone interact. energy: -1.930 local terms energy: -421.053966 where: bonds (distance) C4'-P energy: -81.471 bonds (distance) P-C4' energy: -92.546 flat angles C4'-P-C4' energy: -89.457 flat angles P-C4'-P energy: -58.150 tors. eta vs tors. theta energy: -99.430 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: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2170.423790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.423790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.292773 (E_RNA) where: Base-Base interactions energy: -1549.360 where: short stacking energy: -655.149 Base-Backbone interact. energy: -0.230 local terms energy: -626.702794 where: bonds (distance) C4'-P energy: -105.585 bonds (distance) P-C4' energy: -115.839 flat angles C4'-P-C4' energy: -137.872 flat angles P-C4'-P energy: -89.486 tors. eta vs tors. theta energy: -177.921 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: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2124.462899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.462899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.079295 (E_RNA) where: Base-Base interactions energy: -1517.327 where: short stacking energy: -636.310 Base-Backbone interact. energy: -0.974 local terms energy: -611.778191 where: bonds (distance) C4'-P energy: -108.473 bonds (distance) P-C4' energy: -115.168 flat angles C4'-P-C4' energy: -133.996 flat angles P-C4'-P energy: -84.312 tors. eta vs tors. theta energy: -169.829 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2053.321383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.321383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.811140 (E_RNA) where: Base-Base interactions energy: -1476.060 where: short stacking energy: -597.942 Base-Backbone interact. energy: -1.883 local terms energy: -578.868236 where: bonds (distance) C4'-P energy: -107.898 bonds (distance) P-C4' energy: -116.759 flat angles C4'-P-C4' energy: -114.701 flat angles P-C4'-P energy: -78.851 tors. eta vs tors. theta energy: -160.659 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1995.708762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.708762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.680181 (E_RNA) where: Base-Base interactions energy: -1454.877 where: short stacking energy: -586.195 Base-Backbone interact. energy: -1.579 local terms energy: -549.224029 where: bonds (distance) C4'-P energy: -107.585 bonds (distance) P-C4' energy: -101.166 flat angles C4'-P-C4' energy: -116.959 flat angles P-C4'-P energy: -76.231 tors. eta vs tors. theta energy: -147.284 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: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1951.065424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.065424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.559066 (E_RNA) where: Base-Base interactions energy: -1429.243 where: short stacking energy: -586.863 Base-Backbone interact. energy: -1.704 local terms energy: -526.612198 where: bonds (distance) C4'-P energy: -96.876 bonds (distance) P-C4' energy: -102.094 flat angles C4'-P-C4' energy: -96.463 flat angles P-C4'-P energy: -82.281 tors. eta vs tors. theta energy: -148.899 Dist. restrs. and SS energy: 6.494 (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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1851.373354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.373354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.886420 (E_RNA) where: Base-Base interactions energy: -1348.547 where: short stacking energy: -549.972 Base-Backbone interact. energy: -2.329 local terms energy: -518.010501 where: bonds (distance) C4'-P energy: -78.659 bonds (distance) P-C4' energy: -98.668 flat angles C4'-P-C4' energy: -122.113 flat angles P-C4'-P energy: -68.966 tors. eta vs tors. theta energy: -149.605 Dist. restrs. and SS energy: 17.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1749.134907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.134907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.152083 (E_RNA) where: Base-Base interactions energy: -1251.853 where: short stacking energy: -514.710 Base-Backbone interact. energy: -0.810 local terms energy: -508.488788 where: bonds (distance) C4'-P energy: -84.979 bonds (distance) P-C4' energy: -97.774 flat angles C4'-P-C4' energy: -111.213 flat angles P-C4'-P energy: -71.565 tors. eta vs tors. theta energy: -142.958 Dist. restrs. and SS energy: 12.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1641.111026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.111026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.658661 (E_RNA) where: Base-Base interactions energy: -1177.798 where: short stacking energy: -482.934 Base-Backbone interact. energy: 4.052 local terms energy: -481.911857 where: bonds (distance) C4'-P energy: -94.547 bonds (distance) P-C4' energy: -91.284 flat angles C4'-P-C4' energy: -102.800 flat angles P-C4'-P energy: -73.546 tors. eta vs tors. theta energy: -119.734 Dist. restrs. and SS energy: 14.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1610.468257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.468257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.912815 (E_RNA) where: Base-Base interactions energy: -1173.202 where: short stacking energy: -509.758 Base-Backbone interact. energy: 2.049 local terms energy: -456.759497 where: bonds (distance) C4'-P energy: -80.515 bonds (distance) P-C4' energy: -96.983 flat angles C4'-P-C4' energy: -95.388 flat angles P-C4'-P energy: -61.303 tors. eta vs tors. theta energy: -122.571 Dist. restrs. and SS energy: 17.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1483.581940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.581940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.446943 (E_RNA) where: Base-Base interactions energy: -1066.631 where: short stacking energy: -450.050 Base-Backbone interact. energy: 3.336 local terms energy: -435.151605 where: bonds (distance) C4'-P energy: -86.700 bonds (distance) P-C4' energy: -88.506 flat angles C4'-P-C4' energy: -103.967 flat angles P-C4'-P energy: -55.045 tors. eta vs tors. theta energy: -100.934 Dist. restrs. and SS energy: 14.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2177.323769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.323769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.778798 (E_RNA) where: Base-Base interactions energy: -1558.874 where: short stacking energy: -638.677 Base-Backbone interact. energy: 0.899 local terms energy: -624.804261 where: bonds (distance) C4'-P energy: -108.904 bonds (distance) P-C4' energy: -117.646 flat angles C4'-P-C4' energy: -124.729 flat angles P-C4'-P energy: -94.079 tors. eta vs tors. theta energy: -179.446 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2141.582276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.582276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.555459 (E_RNA) where: Base-Base interactions energy: -1530.752 where: short stacking energy: -651.105 Base-Backbone interact. energy: -1.399 local terms energy: -614.403746 where: bonds (distance) C4'-P energy: -101.845 bonds (distance) P-C4' energy: -114.168 flat angles C4'-P-C4' energy: -138.617 flat angles P-C4'-P energy: -87.097 tors. eta vs tors. theta energy: -172.677 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2067.483381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.483381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.900690 (E_RNA) where: Base-Base interactions energy: -1495.079 where: short stacking energy: -620.631 Base-Backbone interact. energy: 0.571 local terms energy: -575.392061 where: bonds (distance) C4'-P energy: -91.375 bonds (distance) P-C4' energy: -112.584 flat angles C4'-P-C4' energy: -127.099 flat angles P-C4'-P energy: -76.783 tors. eta vs tors. theta energy: -167.550 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: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2033.386677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.386677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.681375 (E_RNA) where: Base-Base interactions energy: -1466.508 where: short stacking energy: -610.386 Base-Backbone interact. energy: 0.516 local terms energy: -577.688820 where: bonds (distance) C4'-P energy: -109.613 bonds (distance) P-C4' energy: -98.298 flat angles C4'-P-C4' energy: -116.043 flat angles P-C4'-P energy: -85.582 tors. eta vs tors. theta energy: -168.152 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: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1905.343836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.343836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.248871 (E_RNA) where: Base-Base interactions energy: -1391.751 where: short stacking energy: -556.824 Base-Backbone interact. energy: -1.817 local terms energy: -519.680734 where: bonds (distance) C4'-P energy: -85.145 bonds (distance) P-C4' energy: -104.769 flat angles C4'-P-C4' energy: -123.772 flat angles P-C4'-P energy: -67.962 tors. eta vs tors. theta energy: -138.033 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1832.805106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.805106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.628478 (E_RNA) where: Base-Base interactions energy: -1328.945 where: short stacking energy: -532.852 Base-Backbone interact. energy: 4.537 local terms energy: -520.220554 where: bonds (distance) C4'-P energy: -100.466 bonds (distance) P-C4' energy: -99.495 flat angles C4'-P-C4' energy: -106.730 flat angles P-C4'-P energy: -66.733 tors. eta vs tors. theta energy: -146.796 Dist. restrs. and SS energy: 11.823 (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: 134 Temperature: 1.200000 Total energy: -1739.399240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.399240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.002688 (E_RNA) where: Base-Base interactions energy: -1256.487 where: short stacking energy: -551.158 Base-Backbone interact. energy: -3.266 local terms energy: -492.249463 where: bonds (distance) C4'-P energy: -87.452 bonds (distance) P-C4' energy: -89.902 flat angles C4'-P-C4' energy: -107.102 flat angles P-C4'-P energy: -64.520 tors. eta vs tors. theta energy: -143.273 Dist. restrs. and SS energy: 12.603 (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: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1661.876914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.876914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.958038 (E_RNA) where: Base-Base interactions energy: -1187.207 where: short stacking energy: -488.894 Base-Backbone interact. energy: 5.414 local terms energy: -486.165139 where: bonds (distance) C4'-P energy: -80.089 bonds (distance) P-C4' energy: -110.896 flat angles C4'-P-C4' energy: -110.564 flat angles P-C4'-P energy: -63.514 tors. eta vs tors. theta energy: -121.102 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: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1583.177909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.177909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.258815 (E_RNA) where: Base-Base interactions energy: -1158.444 where: short stacking energy: -454.805 Base-Backbone interact. energy: -2.909 local terms energy: -438.906583 where: bonds (distance) C4'-P energy: -78.646 bonds (distance) P-C4' energy: -69.652 flat angles C4'-P-C4' energy: -110.859 flat angles P-C4'-P energy: -60.987 tors. eta vs tors. theta energy: -118.764 Dist. restrs. and SS energy: 17.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1483.407469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.407469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.069155 (E_RNA) where: Base-Base interactions energy: -1045.199 where: short stacking energy: -422.450 Base-Backbone interact. energy: 1.923 local terms energy: -453.792262 where: bonds (distance) C4'-P energy: -98.427 bonds (distance) P-C4' energy: -98.944 flat angles C4'-P-C4' energy: -102.988 flat angles P-C4'-P energy: -53.048 tors. eta vs tors. theta energy: -100.386 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: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2172.817127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.817127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.945203 (E_RNA) where: Base-Base interactions energy: -1571.958 where: short stacking energy: -664.014 Base-Backbone interact. energy: -1.893 local terms energy: -605.094279 where: bonds (distance) C4'-P energy: -102.760 bonds (distance) P-C4' energy: -114.998 flat angles C4'-P-C4' energy: -131.656 flat angles P-C4'-P energy: -76.976 tors. eta vs tors. theta energy: -178.705 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2160.663935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.663935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.472881 (E_RNA) where: Base-Base interactions energy: -1555.479 where: short stacking energy: -670.128 Base-Backbone interact. energy: -5.948 local terms energy: -607.045767 where: bonds (distance) C4'-P energy: -114.267 bonds (distance) P-C4' energy: -103.947 flat angles C4'-P-C4' energy: -127.719 flat angles P-C4'-P energy: -80.004 tors. eta vs tors. theta energy: -181.109 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2059.821714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.821714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.522647 (E_RNA) where: Base-Base interactions energy: -1461.616 where: short stacking energy: -596.768 Base-Backbone interact. energy: 0.157 local terms energy: -604.063921 where: bonds (distance) C4'-P energy: -114.988 bonds (distance) P-C4' energy: -119.446 flat angles C4'-P-C4' energy: -129.542 flat angles P-C4'-P energy: -76.387 tors. eta vs tors. theta energy: -163.700 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2016.859234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.859234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.310088 (E_RNA) where: Base-Base interactions energy: -1449.562 where: short stacking energy: -592.853 Base-Backbone interact. energy: -0.657 local terms energy: -576.091818 where: bonds (distance) C4'-P energy: -92.928 bonds (distance) P-C4' energy: -112.062 flat angles C4'-P-C4' energy: -127.247 flat angles P-C4'-P energy: -77.661 tors. eta vs tors. theta energy: -166.194 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1888.026177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.026177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.981020 (E_RNA) where: Base-Base interactions energy: -1361.725 where: short stacking energy: -557.722 Base-Backbone interact. energy: -2.361 local terms energy: -534.894593 where: bonds (distance) C4'-P energy: -99.628 bonds (distance) P-C4' energy: -101.385 flat angles C4'-P-C4' energy: -125.336 flat angles P-C4'-P energy: -70.332 tors. eta vs tors. theta energy: -138.213 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: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1837.753619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.753619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.275066 (E_RNA) where: Base-Base interactions energy: -1329.895 where: short stacking energy: -564.355 Base-Backbone interact. energy: -2.563 local terms energy: -512.817046 where: bonds (distance) C4'-P energy: -99.372 bonds (distance) P-C4' energy: -97.124 flat angles C4'-P-C4' energy: -106.725 flat angles P-C4'-P energy: -65.440 tors. eta vs tors. theta energy: -144.156 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1708.111787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.111787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.582506 (E_RNA) where: Base-Base interactions energy: -1225.151 where: short stacking energy: -504.942 Base-Backbone interact. energy: -1.433 local terms energy: -487.999076 where: bonds (distance) C4'-P energy: -84.170 bonds (distance) P-C4' energy: -83.573 flat angles C4'-P-C4' energy: -114.675 flat angles P-C4'-P energy: -72.101 tors. eta vs tors. theta energy: -133.480 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1725.411652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.411652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.494072 (E_RNA) where: Base-Base interactions energy: -1245.563 where: short stacking energy: -520.207 Base-Backbone interact. energy: -2.328 local terms energy: -483.602385 where: bonds (distance) C4'-P energy: -101.438 bonds (distance) P-C4' energy: -81.208 flat angles C4'-P-C4' energy: -108.758 flat angles P-C4'-P energy: -61.741 tors. eta vs tors. theta energy: -130.457 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: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1628.559687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.559687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.442153 (E_RNA) where: Base-Base interactions energy: -1180.049 where: short stacking energy: -473.000 Base-Backbone interact. energy: 1.042 local terms energy: -466.434490 where: bonds (distance) C4'-P energy: -83.898 bonds (distance) P-C4' energy: -88.652 flat angles C4'-P-C4' energy: -107.113 flat angles P-C4'-P energy: -72.989 tors. eta vs tors. theta energy: -113.783 Dist. restrs. and SS energy: 16.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1500.142182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.142182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.535422 (E_RNA) where: Base-Base interactions energy: -1094.435 where: short stacking energy: -457.195 Base-Backbone interact. energy: -0.966 local terms energy: -417.134762 where: bonds (distance) C4'-P energy: -71.230 bonds (distance) P-C4' energy: -57.101 flat angles C4'-P-C4' energy: -99.670 flat angles P-C4'-P energy: -64.413 tors. eta vs tors. theta energy: -124.721 Dist. restrs. and SS energy: 12.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2174.865441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.865441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.761161 (E_RNA) where: Base-Base interactions energy: -1559.663 where: short stacking energy: -668.841 Base-Backbone interact. energy: -2.808 local terms energy: -616.290270 where: bonds (distance) C4'-P energy: -109.844 bonds (distance) P-C4' energy: -114.772 flat angles C4'-P-C4' energy: -136.809 flat angles P-C4'-P energy: -70.968 tors. eta vs tors. theta energy: -183.897 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2127.235479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.235479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.889975 (E_RNA) where: Base-Base interactions energy: -1550.306 where: short stacking energy: -639.774 Base-Backbone interact. energy: -0.384 local terms energy: -583.199991 where: bonds (distance) C4'-P energy: -94.935 bonds (distance) P-C4' energy: -113.428 flat angles C4'-P-C4' energy: -124.440 flat angles P-C4'-P energy: -73.820 tors. eta vs tors. theta energy: -176.577 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2053.162469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.162469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.915522 (E_RNA) where: Base-Base interactions energy: -1504.805 where: short stacking energy: -618.406 Base-Backbone interact. energy: -1.294 local terms energy: -551.816429 where: bonds (distance) C4'-P energy: -89.076 bonds (distance) P-C4' energy: -101.284 flat angles C4'-P-C4' energy: -120.131 flat angles P-C4'-P energy: -79.988 tors. eta vs tors. theta energy: -161.337 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2004.212756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.212756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.637485 (E_RNA) where: Base-Base interactions energy: -1438.187 where: short stacking energy: -585.611 Base-Backbone interact. energy: 0.251 local terms energy: -571.701927 where: bonds (distance) C4'-P energy: -99.600 bonds (distance) P-C4' energy: -108.632 flat angles C4'-P-C4' energy: -116.588 flat angles P-C4'-P energy: -88.781 tors. eta vs tors. theta energy: -158.101 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: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1892.495569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.495569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.641929 (E_RNA) where: Base-Base interactions energy: -1387.360 where: short stacking energy: -564.211 Base-Backbone interact. energy: -2.141 local terms energy: -510.140873 where: bonds (distance) C4'-P energy: -106.761 bonds (distance) P-C4' energy: -88.631 flat angles C4'-P-C4' energy: -110.631 flat angles P-C4'-P energy: -57.958 tors. eta vs tors. theta energy: -146.160 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1848.516148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.516148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.820071 (E_RNA) where: Base-Base interactions energy: -1348.598 where: short stacking energy: -573.821 Base-Backbone interact. energy: 1.185 local terms energy: -508.407136 where: bonds (distance) C4'-P energy: -99.059 bonds (distance) P-C4' energy: -89.061 flat angles C4'-P-C4' energy: -107.394 flat angles P-C4'-P energy: -65.443 tors. eta vs tors. theta energy: -147.450 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1732.661705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.661705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.143982 (E_RNA) where: Base-Base interactions energy: -1240.194 where: short stacking energy: -516.098 Base-Backbone interact. energy: -2.854 local terms energy: -494.096018 where: bonds (distance) C4'-P energy: -83.227 bonds (distance) P-C4' energy: -95.222 flat angles C4'-P-C4' energy: -105.428 flat angles P-C4'-P energy: -67.064 tors. eta vs tors. theta energy: -143.155 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1697.970057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.970057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.381112 (E_RNA) where: Base-Base interactions energy: -1229.289 where: short stacking energy: -512.214 Base-Backbone interact. energy: 2.718 local terms energy: -482.809922 where: bonds (distance) C4'-P energy: -80.342 bonds (distance) P-C4' energy: -91.640 flat angles C4'-P-C4' energy: -120.522 flat angles P-C4'-P energy: -63.750 tors. eta vs tors. theta energy: -126.556 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: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1572.188552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.188552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.525187 (E_RNA) where: Base-Base interactions energy: -1146.188 where: short stacking energy: -488.538 Base-Backbone interact. energy: 2.733 local terms energy: -442.070589 where: bonds (distance) C4'-P energy: -66.851 bonds (distance) P-C4' energy: -94.811 flat angles C4'-P-C4' energy: -112.543 flat angles P-C4'-P energy: -58.823 tors. eta vs tors. theta energy: -109.042 Dist. restrs. and SS energy: 13.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1507.944473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.944473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.895147 (E_RNA) where: Base-Base interactions energy: -1076.306 where: short stacking energy: -437.920 Base-Backbone interact. energy: -2.200 local terms energy: -437.389211 where: bonds (distance) C4'-P energy: -85.382 bonds (distance) P-C4' energy: -75.262 flat angles C4'-P-C4' energy: -104.293 flat angles P-C4'-P energy: -62.276 tors. eta vs tors. theta energy: -110.177 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2197.689928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.689928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.230016 (E_RNA) where: Base-Base interactions energy: -1582.105 where: short stacking energy: -668.796 Base-Backbone interact. energy: -2.041 local terms energy: -619.083839 where: bonds (distance) C4'-P energy: -112.383 bonds (distance) P-C4' energy: -110.648 flat angles C4'-P-C4' energy: -124.519 flat angles P-C4'-P energy: -87.107 tors. eta vs tors. theta energy: -184.428 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2126.525448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.525448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.260989 (E_RNA) where: Base-Base interactions energy: -1516.465 where: short stacking energy: -640.371 Base-Backbone interact. energy: -3.967 local terms energy: -613.828842 where: bonds (distance) C4'-P energy: -112.535 bonds (distance) P-C4' energy: -116.979 flat angles C4'-P-C4' energy: -126.261 flat angles P-C4'-P energy: -89.020 tors. eta vs tors. theta energy: -169.034 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2040.341338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.341338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.617385 (E_RNA) where: Base-Base interactions energy: -1481.951 where: short stacking energy: -600.070 Base-Backbone interact. energy: -0.031 local terms energy: -561.635855 where: bonds (distance) C4'-P energy: -101.061 bonds (distance) P-C4' energy: -109.297 flat angles C4'-P-C4' energy: -127.462 flat angles P-C4'-P energy: -73.905 tors. eta vs tors. theta energy: -149.911 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2009.310183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.310183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.542179 (E_RNA) where: Base-Base interactions energy: -1461.871 where: short stacking energy: -591.108 Base-Backbone interact. energy: -0.680 local terms energy: -552.991022 where: bonds (distance) C4'-P energy: -97.268 bonds (distance) P-C4' energy: -112.454 flat angles C4'-P-C4' energy: -120.282 flat angles P-C4'-P energy: -69.494 tors. eta vs tors. theta energy: -153.493 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: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1881.430245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.430245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.454693 (E_RNA) where: Base-Base interactions energy: -1376.392 where: short stacking energy: -541.566 Base-Backbone interact. energy: -0.191 local terms energy: -517.871429 where: bonds (distance) C4'-P energy: -97.526 bonds (distance) P-C4' energy: -92.821 flat angles C4'-P-C4' energy: -118.119 flat angles P-C4'-P energy: -70.011 tors. eta vs tors. theta energy: -139.393 Dist. restrs. and SS energy: 13.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1843.667782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.667782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.977914 (E_RNA) where: Base-Base interactions energy: -1340.814 where: short stacking energy: -546.333 Base-Backbone interact. energy: 4.082 local terms energy: -516.245882 where: bonds (distance) C4'-P energy: -104.050 bonds (distance) P-C4' energy: -105.088 flat angles C4'-P-C4' energy: -105.862 flat angles P-C4'-P energy: -57.591 tors. eta vs tors. theta energy: -143.654 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: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1733.082437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.082437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.553489 (E_RNA) where: Base-Base interactions energy: -1227.863 where: short stacking energy: -493.745 Base-Backbone interact. energy: -2.515 local terms energy: -512.175252 where: bonds (distance) C4'-P energy: -97.545 bonds (distance) P-C4' energy: -110.648 flat angles C4'-P-C4' energy: -112.413 flat angles P-C4'-P energy: -57.079 tors. eta vs tors. theta energy: -134.491 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: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1640.713648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.713648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.189496 (E_RNA) where: Base-Base interactions energy: -1172.384 where: short stacking energy: -486.211 Base-Backbone interact. energy: 2.705 local terms energy: -478.509821 where: bonds (distance) C4'-P energy: -103.620 bonds (distance) P-C4' energy: -101.670 flat angles C4'-P-C4' energy: -94.198 flat angles P-C4'-P energy: -64.729 tors. eta vs tors. theta energy: -114.293 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1554.969686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.969686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.618084 (E_RNA) where: Base-Base interactions energy: -1122.272 where: short stacking energy: -473.813 Base-Backbone interact. energy: -0.279 local terms energy: -446.067593 where: bonds (distance) C4'-P energy: -74.739 bonds (distance) P-C4' energy: -96.802 flat angles C4'-P-C4' energy: -101.193 flat angles P-C4'-P energy: -57.730 tors. eta vs tors. theta energy: -115.604 Dist. restrs. and SS energy: 13.648 (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: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1504.973563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.973563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.203291 (E_RNA) where: Base-Base interactions energy: -1074.086 where: short stacking energy: -441.829 Base-Backbone interact. energy: -1.124 local terms energy: -440.993447 where: bonds (distance) C4'-P energy: -84.642 bonds (distance) P-C4' energy: -88.330 flat angles C4'-P-C4' energy: -106.974 flat angles P-C4'-P energy: -59.554 tors. eta vs tors. theta energy: -101.492 Dist. restrs. and SS energy: 11.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2185.453827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.453827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.701940 (E_RNA) where: Base-Base interactions energy: -1554.399 where: short stacking energy: -673.874 Base-Backbone interact. energy: -2.924 local terms energy: -632.379500 where: bonds (distance) C4'-P energy: -113.387 bonds (distance) P-C4' energy: -124.557 flat angles C4'-P-C4' energy: -135.965 flat angles P-C4'-P energy: -82.722 tors. eta vs tors. theta energy: -175.749 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2135.117845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.117845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.552199 (E_RNA) where: Base-Base interactions energy: -1554.227 where: short stacking energy: -628.838 Base-Backbone interact. energy: -3.808 local terms energy: -583.517778 where: bonds (distance) C4'-P energy: -101.917 bonds (distance) P-C4' energy: -105.616 flat angles C4'-P-C4' energy: -125.875 flat angles P-C4'-P energy: -83.880 tors. eta vs tors. theta energy: -166.230 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2088.991155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.991155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.627661 (E_RNA) where: Base-Base interactions energy: -1498.750 where: short stacking energy: -622.804 Base-Backbone interact. energy: -4.384 local terms energy: -589.493062 where: bonds (distance) C4'-P energy: -97.642 bonds (distance) P-C4' energy: -119.323 flat angles C4'-P-C4' energy: -125.719 flat angles P-C4'-P energy: -83.700 tors. eta vs tors. theta energy: -163.110 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1991.870531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.870531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.571034 (E_RNA) where: Base-Base interactions energy: -1437.248 where: short stacking energy: -591.841 Base-Backbone interact. energy: 1.847 local terms energy: -563.170399 where: bonds (distance) C4'-P energy: -102.451 bonds (distance) P-C4' energy: -91.318 flat angles C4'-P-C4' energy: -129.664 flat angles P-C4'-P energy: -74.809 tors. eta vs tors. theta energy: -164.927 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1885.147212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.147212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.983138 (E_RNA) where: Base-Base interactions energy: -1346.414 where: short stacking energy: -545.343 Base-Backbone interact. energy: -4.137 local terms energy: -538.432783 where: bonds (distance) C4'-P energy: -99.895 bonds (distance) P-C4' energy: -102.839 flat angles C4'-P-C4' energy: -123.107 flat angles P-C4'-P energy: -69.573 tors. eta vs tors. theta energy: -143.018 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1834.647578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.647578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.739300 (E_RNA) where: Base-Base interactions energy: -1353.729 where: short stacking energy: -550.502 Base-Backbone interact. energy: 0.107 local terms energy: -492.117626 where: bonds (distance) C4'-P energy: -88.748 bonds (distance) P-C4' energy: -103.671 flat angles C4'-P-C4' energy: -99.707 flat angles P-C4'-P energy: -57.654 tors. eta vs tors. theta energy: -142.337 Dist. restrs. and SS energy: 11.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1738.389146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.389146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.551630 (E_RNA) where: Base-Base interactions energy: -1254.514 where: short stacking energy: -514.748 Base-Backbone interact. energy: 2.382 local terms energy: -497.420028 where: bonds (distance) C4'-P energy: -95.258 bonds (distance) P-C4' energy: -101.037 flat angles C4'-P-C4' energy: -105.213 flat angles P-C4'-P energy: -67.945 tors. eta vs tors. theta energy: -127.968 Dist. restrs. and SS energy: 11.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1691.833666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.833666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.538447 (E_RNA) where: Base-Base interactions energy: -1208.043 where: short stacking energy: -499.294 Base-Backbone interact. energy: -1.219 local terms energy: -488.276552 where: bonds (distance) C4'-P energy: -92.527 bonds (distance) P-C4' energy: -81.034 flat angles C4'-P-C4' energy: -122.047 flat angles P-C4'-P energy: -77.468 tors. eta vs tors. theta energy: -115.200 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1531.996848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.996848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.161600 (E_RNA) where: Base-Base interactions energy: -1110.146 where: short stacking energy: -462.222 Base-Backbone interact. energy: 4.939 local terms energy: -440.954187 where: bonds (distance) C4'-P energy: -101.824 bonds (distance) P-C4' energy: -87.194 flat angles C4'-P-C4' energy: -89.847 flat angles P-C4'-P energy: -54.567 tors. eta vs tors. theta energy: -107.522 Dist. restrs. and SS energy: 14.165 (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: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1509.940368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.940368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.193915 (E_RNA) where: Base-Base interactions energy: -1063.950 where: short stacking energy: -457.106 Base-Backbone interact. energy: -2.445 local terms energy: -456.799289 where: bonds (distance) C4'-P energy: -83.443 bonds (distance) P-C4' energy: -102.172 flat angles C4'-P-C4' energy: -99.915 flat angles P-C4'-P energy: -62.715 tors. eta vs tors. theta energy: -108.554 Dist. restrs. and SS energy: 13.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2169.704111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.704111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.643552 (E_RNA) where: Base-Base interactions energy: -1550.915 where: short stacking energy: -661.803 Base-Backbone interact. energy: 0.509 local terms energy: -622.237390 where: bonds (distance) C4'-P energy: -118.529 bonds (distance) P-C4' energy: -101.762 flat angles C4'-P-C4' energy: -128.019 flat angles P-C4'-P energy: -95.194 tors. eta vs tors. theta energy: -178.733 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: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2126.816149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.816149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.260895 (E_RNA) where: Base-Base interactions energy: -1545.673 where: short stacking energy: -642.316 Base-Backbone interact. energy: -2.952 local terms energy: -584.636611 where: bonds (distance) C4'-P energy: -97.232 bonds (distance) P-C4' energy: -101.769 flat angles C4'-P-C4' energy: -132.941 flat angles P-C4'-P energy: -77.497 tors. eta vs tors. theta energy: -175.199 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2046.255889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.255889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.170892 (E_RNA) where: Base-Base interactions energy: -1487.125 where: short stacking energy: -609.851 Base-Backbone interact. energy: 0.234 local terms energy: -565.279627 where: bonds (distance) C4'-P energy: -92.995 bonds (distance) P-C4' energy: -108.913 flat angles C4'-P-C4' energy: -122.756 flat angles P-C4'-P energy: -77.655 tors. eta vs tors. theta energy: -162.961 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1943.165357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.165357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.032645 (E_RNA) where: Base-Base interactions energy: -1382.737 where: short stacking energy: -565.458 Base-Backbone interact. energy: -2.331 local terms energy: -565.965164 where: bonds (distance) C4'-P energy: -99.510 bonds (distance) P-C4' energy: -117.430 flat angles C4'-P-C4' energy: -123.296 flat angles P-C4'-P energy: -75.366 tors. eta vs tors. theta energy: -150.363 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1912.405577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.405577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.466171 (E_RNA) where: Base-Base interactions energy: -1399.171 where: short stacking energy: -575.759 Base-Backbone interact. energy: -1.638 local terms energy: -517.657306 where: bonds (distance) C4'-P energy: -80.113 bonds (distance) P-C4' energy: -102.824 flat angles C4'-P-C4' energy: -120.538 flat angles P-C4'-P energy: -71.659 tors. eta vs tors. theta energy: -142.524 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1809.168622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.168622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.163240 (E_RNA) where: Base-Base interactions energy: -1299.751 where: short stacking energy: -527.138 Base-Backbone interact. energy: -1.130 local terms energy: -522.282571 where: bonds (distance) C4'-P energy: -95.959 bonds (distance) P-C4' energy: -103.634 flat angles C4'-P-C4' energy: -116.074 flat angles P-C4'-P energy: -74.243 tors. eta vs tors. theta energy: -132.373 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: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1724.120965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.120965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.629887 (E_RNA) where: Base-Base interactions energy: -1223.296 where: short stacking energy: -519.190 Base-Backbone interact. energy: -1.475 local terms energy: -503.858794 where: bonds (distance) C4'-P energy: -93.724 bonds (distance) P-C4' energy: -95.785 flat angles C4'-P-C4' energy: -103.794 flat angles P-C4'-P energy: -74.864 tors. eta vs tors. theta energy: -135.692 Dist. restrs. and SS energy: 4.509 (S_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: -1674.291760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.291760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.307349 (E_RNA) where: Base-Base interactions energy: -1222.433 where: short stacking energy: -519.491 Base-Backbone interact. energy: -1.734 local terms energy: -458.140628 where: bonds (distance) C4'-P energy: -80.620 bonds (distance) P-C4' energy: -100.598 flat angles C4'-P-C4' energy: -94.117 flat angles P-C4'-P energy: -62.373 tors. eta vs tors. theta energy: -120.432 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1546.889011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.889011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.112930 (E_RNA) where: Base-Base interactions energy: -1114.298 where: short stacking energy: -456.511 Base-Backbone interact. energy: -2.089 local terms energy: -444.726768 where: bonds (distance) C4'-P energy: -103.791 bonds (distance) P-C4' energy: -72.879 flat angles C4'-P-C4' energy: -107.053 flat angles P-C4'-P energy: -55.014 tors. eta vs tors. theta energy: -105.990 Dist. restrs. and SS energy: 14.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1487.607738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.607738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.363802 (E_RNA) where: Base-Base interactions energy: -1074.402 where: short stacking energy: -435.223 Base-Backbone interact. energy: 1.468 local terms energy: -424.429969 where: bonds (distance) C4'-P energy: -71.200 bonds (distance) P-C4' energy: -78.773 flat angles C4'-P-C4' energy: -101.983 flat angles P-C4'-P energy: -59.777 tors. eta vs tors. theta energy: -112.698 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2185.321782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.321782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.658171 (E_RNA) where: Base-Base interactions energy: -1563.458 where: short stacking energy: -665.527 Base-Backbone interact. energy: -1.909 local terms energy: -624.291083 where: bonds (distance) C4'-P energy: -109.161 bonds (distance) P-C4' energy: -121.462 flat angles C4'-P-C4' energy: -128.194 flat angles P-C4'-P energy: -80.228 tors. eta vs tors. theta energy: -185.245 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2137.592391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.592391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.652546 (E_RNA) where: Base-Base interactions energy: -1538.065 where: short stacking energy: -615.062 Base-Backbone interact. energy: 0.805 local terms energy: -604.392862 where: bonds (distance) C4'-P energy: -111.502 bonds (distance) P-C4' energy: -110.324 flat angles C4'-P-C4' energy: -124.188 flat angles P-C4'-P energy: -91.794 tors. eta vs tors. theta energy: -166.584 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2040.303430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.303430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.903521 (E_RNA) where: Base-Base interactions energy: -1480.337 where: short stacking energy: -619.312 Base-Backbone interact. energy: -2.543 local terms energy: -566.023700 where: bonds (distance) C4'-P energy: -94.092 bonds (distance) P-C4' energy: -108.859 flat angles C4'-P-C4' energy: -120.837 flat angles P-C4'-P energy: -81.237 tors. eta vs tors. theta energy: -160.999 Dist. restrs. and SS energy: 8.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1978.295295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.295295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.697841 (E_RNA) where: Base-Base interactions energy: -1413.358 where: short stacking energy: -587.042 Base-Backbone interact. energy: -1.929 local terms energy: -568.410770 where: bonds (distance) C4'-P energy: -112.154 bonds (distance) P-C4' energy: -109.699 flat angles C4'-P-C4' energy: -119.103 flat angles P-C4'-P energy: -77.039 tors. eta vs tors. theta energy: -150.416 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1933.146264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.146264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.847252 (E_RNA) where: Base-Base interactions energy: -1382.379 where: short stacking energy: -584.309 Base-Backbone interact. energy: -1.477 local terms energy: -560.991382 where: bonds (distance) C4'-P energy: -108.417 bonds (distance) P-C4' energy: -84.253 flat angles C4'-P-C4' energy: -122.487 flat angles P-C4'-P energy: -86.123 tors. eta vs tors. theta energy: -159.711 Dist. restrs. and SS energy: 11.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1815.721265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.721265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.837756 (E_RNA) where: Base-Base interactions energy: -1315.965 where: short stacking energy: -518.836 Base-Backbone interact. energy: 1.913 local terms energy: -511.785869 where: bonds (distance) C4'-P energy: -96.265 bonds (distance) P-C4' energy: -109.067 flat angles C4'-P-C4' energy: -106.281 flat angles P-C4'-P energy: -65.636 tors. eta vs tors. theta energy: -134.536 Dist. restrs. and SS energy: 10.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1731.405602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.405602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.353705 (E_RNA) where: Base-Base interactions energy: -1244.242 where: short stacking energy: -541.452 Base-Backbone interact. energy: -2.037 local terms energy: -491.074178 where: bonds (distance) C4'-P energy: -99.820 bonds (distance) P-C4' energy: -91.452 flat angles C4'-P-C4' energy: -95.876 flat angles P-C4'-P energy: -63.655 tors. eta vs tors. theta energy: -140.271 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1653.875243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.875243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.834947 (E_RNA) where: Base-Base interactions energy: -1207.684 where: short stacking energy: -498.827 Base-Backbone interact. energy: -1.250 local terms energy: -451.901490 where: bonds (distance) C4'-P energy: -83.088 bonds (distance) P-C4' energy: -85.261 flat angles C4'-P-C4' energy: -102.980 flat angles P-C4'-P energy: -69.239 tors. eta vs tors. theta energy: -111.333 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1565.414083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.414083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.414400 (E_RNA) where: Base-Base interactions energy: -1148.205 where: short stacking energy: -463.819 Base-Backbone interact. energy: -1.238 local terms energy: -427.971439 where: bonds (distance) C4'-P energy: -92.179 bonds (distance) P-C4' energy: -87.030 flat angles C4'-P-C4' energy: -84.898 flat angles P-C4'-P energy: -61.635 tors. eta vs tors. theta energy: -102.229 Dist. restrs. and SS energy: 12.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1518.681086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.681086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.723635 (E_RNA) where: Base-Base interactions energy: -1088.760 where: short stacking energy: -431.624 Base-Backbone interact. energy: 2.797 local terms energy: -439.760951 where: bonds (distance) C4'-P energy: -78.858 bonds (distance) P-C4' energy: -92.126 flat angles C4'-P-C4' energy: -107.345 flat angles P-C4'-P energy: -58.822 tors. eta vs tors. theta energy: -102.610 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2200.262010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.262010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.403299 (E_RNA) where: Base-Base interactions energy: -1590.656 where: short stacking energy: -659.056 Base-Backbone interact. energy: -0.958 local terms energy: -611.789234 where: bonds (distance) C4'-P energy: -101.942 bonds (distance) P-C4' energy: -106.668 flat angles C4'-P-C4' energy: -131.242 flat angles P-C4'-P energy: -90.178 tors. eta vs tors. theta energy: -181.759 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2088.670560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.670560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.273396 (E_RNA) where: Base-Base interactions energy: -1504.336 where: short stacking energy: -614.130 Base-Backbone interact. energy: -0.578 local terms energy: -594.359593 where: bonds (distance) C4'-P energy: -110.301 bonds (distance) P-C4' energy: -110.862 flat angles C4'-P-C4' energy: -110.918 flat angles P-C4'-P energy: -93.130 tors. eta vs tors. theta energy: -169.148 Dist. restrs. and SS energy: 10.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2102.120250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.120250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.972892 (E_RNA) where: Base-Base interactions energy: -1498.092 where: short stacking energy: -619.288 Base-Backbone interact. energy: -1.460 local terms energy: -609.421388 where: bonds (distance) C4'-P energy: -119.867 bonds (distance) P-C4' energy: -111.938 flat angles C4'-P-C4' energy: -124.273 flat angles P-C4'-P energy: -81.617 tors. eta vs tors. theta energy: -171.727 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: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1979.376026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.376026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.789912 (E_RNA) where: Base-Base interactions energy: -1435.076 where: short stacking energy: -597.235 Base-Backbone interact. energy: -2.287 local terms energy: -551.427044 where: bonds (distance) C4'-P energy: -100.025 bonds (distance) P-C4' energy: -98.368 flat angles C4'-P-C4' energy: -125.003 flat angles P-C4'-P energy: -75.155 tors. eta vs tors. theta energy: -152.876 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: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1912.812195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.812195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.563855 (E_RNA) where: Base-Base interactions energy: -1383.963 where: short stacking energy: -568.759 Base-Backbone interact. energy: 1.112 local terms energy: -535.713797 where: bonds (distance) C4'-P energy: -88.330 bonds (distance) P-C4' energy: -103.356 flat angles C4'-P-C4' energy: -122.826 flat angles P-C4'-P energy: -70.305 tors. eta vs tors. theta energy: -150.897 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1823.149481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.149481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.045450 (E_RNA) where: Base-Base interactions energy: -1332.230 where: short stacking energy: -518.647 Base-Backbone interact. energy: -1.844 local terms energy: -496.971962 where: bonds (distance) C4'-P energy: -103.921 bonds (distance) P-C4' energy: -94.483 flat angles C4'-P-C4' energy: -114.580 flat angles P-C4'-P energy: -55.281 tors. eta vs tors. theta energy: -128.706 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1724.456410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.456410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.155026 (E_RNA) where: Base-Base interactions energy: -1235.320 where: short stacking energy: -502.711 Base-Backbone interact. energy: 2.029 local terms energy: -498.864203 where: bonds (distance) C4'-P energy: -93.602 bonds (distance) P-C4' energy: -102.949 flat angles C4'-P-C4' energy: -115.517 flat angles P-C4'-P energy: -53.465 tors. eta vs tors. theta energy: -133.331 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: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1587.693677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.693677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.245685 (E_RNA) where: Base-Base interactions energy: -1147.337 where: short stacking energy: -455.318 Base-Backbone interact. energy: -2.103 local terms energy: -449.805920 where: bonds (distance) C4'-P energy: -79.296 bonds (distance) P-C4' energy: -93.488 flat angles C4'-P-C4' energy: -101.832 flat angles P-C4'-P energy: -64.999 tors. eta vs tors. theta energy: -110.191 Dist. restrs. and SS energy: 11.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1628.290862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.290862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.551612 (E_RNA) where: Base-Base interactions energy: -1165.729 where: short stacking energy: -462.228 Base-Backbone interact. energy: 0.830 local terms energy: -469.652739 where: bonds (distance) C4'-P energy: -90.018 bonds (distance) P-C4' energy: -86.471 flat angles C4'-P-C4' energy: -112.285 flat angles P-C4'-P energy: -59.605 tors. eta vs tors. theta energy: -121.274 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1530.713963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.713963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.986300 (E_RNA) where: Base-Base interactions energy: -1072.337 where: short stacking energy: -444.826 Base-Backbone interact. energy: -0.700 local terms energy: -468.949366 where: bonds (distance) C4'-P energy: -89.902 bonds (distance) P-C4' energy: -98.035 flat angles C4'-P-C4' energy: -112.846 flat angles P-C4'-P energy: -61.033 tors. eta vs tors. theta energy: -107.133 Dist. restrs. and SS energy: 11.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2193.075409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.075409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.470814 (E_RNA) where: Base-Base interactions energy: -1582.749 where: short stacking energy: -672.291 Base-Backbone interact. energy: -4.840 local terms energy: -609.881911 where: bonds (distance) C4'-P energy: -97.860 bonds (distance) P-C4' energy: -113.207 flat angles C4'-P-C4' energy: -128.701 flat angles P-C4'-P energy: -86.353 tors. eta vs tors. theta energy: -183.761 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: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2078.641809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.641809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.611897 (E_RNA) where: Base-Base interactions energy: -1495.310 where: short stacking energy: -622.765 Base-Backbone interact. energy: -0.314 local terms energy: -585.987732 where: bonds (distance) C4'-P energy: -111.772 bonds (distance) P-C4' energy: -113.480 flat angles C4'-P-C4' energy: -122.532 flat angles P-C4'-P energy: -66.700 tors. eta vs tors. theta energy: -171.504 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2093.157498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.157498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.946977 (E_RNA) where: Base-Base interactions energy: -1510.961 where: short stacking energy: -627.992 Base-Backbone interact. energy: -2.235 local terms energy: -586.751039 where: bonds (distance) C4'-P energy: -88.324 bonds (distance) P-C4' energy: -110.118 flat angles C4'-P-C4' energy: -131.862 flat angles P-C4'-P energy: -81.580 tors. eta vs tors. theta energy: -174.867 Dist. restrs. and SS energy: 6.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2021.628736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.628736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.902141 (E_RNA) where: Base-Base interactions energy: -1466.277 where: short stacking energy: -627.056 Base-Backbone interact. energy: -1.205 local terms energy: -564.419748 where: bonds (distance) C4'-P energy: -94.829 bonds (distance) P-C4' energy: -85.993 flat angles C4'-P-C4' energy: -128.184 flat angles P-C4'-P energy: -90.505 tors. eta vs tors. theta energy: -164.909 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: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1939.457224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.457224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.286980 (E_RNA) where: Base-Base interactions energy: -1400.584 where: short stacking energy: -589.214 Base-Backbone interact. energy: -1.195 local terms energy: -543.508651 where: bonds (distance) C4'-P energy: -100.879 bonds (distance) P-C4' energy: -111.860 flat angles C4'-P-C4' energy: -112.819 flat angles P-C4'-P energy: -69.216 tors. eta vs tors. theta energy: -148.735 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1851.391752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.391752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.846497 (E_RNA) where: Base-Base interactions energy: -1371.641 where: short stacking energy: -550.338 Base-Backbone interact. energy: 0.029 local terms energy: -496.234687 where: bonds (distance) C4'-P energy: -97.832 bonds (distance) P-C4' energy: -94.627 flat angles C4'-P-C4' energy: -109.637 flat angles P-C4'-P energy: -56.354 tors. eta vs tors. theta energy: -137.784 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: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1697.864123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.864123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.282083 (E_RNA) where: Base-Base interactions energy: -1191.426 where: short stacking energy: -493.306 Base-Backbone interact. energy: -1.505 local terms energy: -511.351251 where: bonds (distance) C4'-P energy: -104.258 bonds (distance) P-C4' energy: -98.455 flat angles C4'-P-C4' energy: -108.752 flat angles P-C4'-P energy: -78.606 tors. eta vs tors. theta energy: -121.280 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1629.150982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.150982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.063394 (E_RNA) where: Base-Base interactions energy: -1174.642 where: short stacking energy: -494.873 Base-Backbone interact. energy: 1.335 local terms energy: -467.756316 where: bonds (distance) C4'-P energy: -97.309 bonds (distance) P-C4' energy: -99.040 flat angles C4'-P-C4' energy: -109.346 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -116.888 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: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1635.045236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.045236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.276137 (E_RNA) where: Base-Base interactions energy: -1164.348 where: short stacking energy: -479.910 Base-Backbone interact. energy: 1.391 local terms energy: -489.319207 where: bonds (distance) C4'-P energy: -78.443 bonds (distance) P-C4' energy: -102.582 flat angles C4'-P-C4' energy: -104.404 flat angles P-C4'-P energy: -71.727 tors. eta vs tors. theta energy: -132.165 Dist. restrs. and SS energy: 17.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1508.855236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.855236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.697623 (E_RNA) where: Base-Base interactions energy: -1058.398 where: short stacking energy: -444.074 Base-Backbone interact. energy: -1.876 local terms energy: -455.423468 where: bonds (distance) C4'-P energy: -92.824 bonds (distance) P-C4' energy: -106.215 flat angles C4'-P-C4' energy: -87.851 flat angles P-C4'-P energy: -60.864 tors. eta vs tors. theta energy: -107.670 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: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2176.708470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.708470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.261351 (E_RNA) where: Base-Base interactions energy: -1569.162 where: short stacking energy: -651.242 Base-Backbone interact. energy: -0.553 local terms energy: -611.546794 where: bonds (distance) C4'-P energy: -114.079 bonds (distance) P-C4' energy: -110.242 flat angles C4'-P-C4' energy: -124.575 flat angles P-C4'-P energy: -85.438 tors. eta vs tors. theta energy: -177.213 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2125.828013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.828013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.397475 (E_RNA) where: Base-Base interactions energy: -1507.780 where: short stacking energy: -641.121 Base-Backbone interact. energy: -2.729 local terms energy: -621.888139 where: bonds (distance) C4'-P energy: -120.310 bonds (distance) P-C4' energy: -114.860 flat angles C4'-P-C4' energy: -120.905 flat angles P-C4'-P energy: -93.703 tors. eta vs tors. theta energy: -172.110 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2062.849333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.849333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.412715 (E_RNA) where: Base-Base interactions energy: -1504.763 where: short stacking energy: -610.623 Base-Backbone interact. energy: 1.804 local terms energy: -567.453498 where: bonds (distance) C4'-P energy: -97.833 bonds (distance) P-C4' energy: -110.362 flat angles C4'-P-C4' energy: -117.553 flat angles P-C4'-P energy: -84.327 tors. eta vs tors. theta energy: -157.378 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2006.427261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.427261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.177358 (E_RNA) where: Base-Base interactions energy: -1444.672 where: short stacking energy: -588.532 Base-Backbone interact. energy: -3.428 local terms energy: -566.077426 where: bonds (distance) C4'-P energy: -103.169 bonds (distance) P-C4' energy: -107.778 flat angles C4'-P-C4' energy: -122.541 flat angles P-C4'-P energy: -80.106 tors. eta vs tors. theta energy: -152.484 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1940.571081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.571081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.086825 (E_RNA) where: Base-Base interactions energy: -1410.313 where: short stacking energy: -582.374 Base-Backbone interact. energy: -0.226 local terms energy: -535.548043 where: bonds (distance) C4'-P energy: -102.816 bonds (distance) P-C4' energy: -92.659 flat angles C4'-P-C4' energy: -116.590 flat angles P-C4'-P energy: -75.211 tors. eta vs tors. theta energy: -148.271 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1815.449518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.449518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.021257 (E_RNA) where: Base-Base interactions energy: -1321.006 where: short stacking energy: -524.355 Base-Backbone interact. energy: -2.860 local terms energy: -506.154985 where: bonds (distance) C4'-P energy: -101.313 bonds (distance) P-C4' energy: -89.369 flat angles C4'-P-C4' energy: -109.818 flat angles P-C4'-P energy: -68.008 tors. eta vs tors. theta energy: -137.647 Dist. restrs. and SS energy: 14.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1710.156623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.156623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.230918 (E_RNA) where: Base-Base interactions energy: -1196.128 where: short stacking energy: -507.853 Base-Backbone interact. energy: -0.302 local terms energy: -522.800809 where: bonds (distance) C4'-P energy: -104.380 bonds (distance) P-C4' energy: -95.091 flat angles C4'-P-C4' energy: -109.696 flat angles P-C4'-P energy: -77.241 tors. eta vs tors. theta energy: -136.392 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1695.455823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.455823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.316281 (E_RNA) where: Base-Base interactions energy: -1197.912 where: short stacking energy: -504.322 Base-Backbone interact. energy: -2.626 local terms energy: -501.778737 where: bonds (distance) C4'-P energy: -99.932 bonds (distance) P-C4' energy: -95.438 flat angles C4'-P-C4' energy: -106.724 flat angles P-C4'-P energy: -63.068 tors. eta vs tors. theta energy: -136.617 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1584.613198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.613198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.474576 (E_RNA) where: Base-Base interactions energy: -1119.889 where: short stacking energy: -461.613 Base-Backbone interact. energy: -1.636 local terms energy: -476.949895 where: bonds (distance) C4'-P energy: -101.791 bonds (distance) P-C4' energy: -108.147 flat angles C4'-P-C4' energy: -80.363 flat angles P-C4'-P energy: -66.591 tors. eta vs tors. theta energy: -120.057 Dist. restrs. and SS energy: 13.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1534.908257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.908257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.849253 (E_RNA) where: Base-Base interactions energy: -1106.700 where: short stacking energy: -451.254 Base-Backbone interact. energy: -1.741 local terms energy: -434.408249 where: bonds (distance) C4'-P energy: -96.059 bonds (distance) P-C4' energy: -66.846 flat angles C4'-P-C4' energy: -96.372 flat angles P-C4'-P energy: -64.022 tors. eta vs tors. theta energy: -111.109 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2214.830190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.830190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.550996 (E_RNA) where: Base-Base interactions energy: -1591.828 where: short stacking energy: -646.635 Base-Backbone interact. energy: -3.659 local terms energy: -624.064243 where: bonds (distance) C4'-P energy: -118.992 bonds (distance) P-C4' energy: -116.690 flat angles C4'-P-C4' energy: -128.174 flat angles P-C4'-P energy: -79.394 tors. eta vs tors. theta energy: -180.814 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: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2106.635737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.635737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.790908 (E_RNA) where: Base-Base interactions energy: -1522.411 where: short stacking energy: -657.442 Base-Backbone interact. energy: -2.846 local terms energy: -587.533343 where: bonds (distance) C4'-P energy: -87.246 bonds (distance) P-C4' energy: -110.289 flat angles C4'-P-C4' energy: -129.540 flat angles P-C4'-P energy: -84.950 tors. eta vs tors. theta energy: -175.509 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: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2028.707217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.707217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.549308 (E_RNA) where: Base-Base interactions energy: -1458.327 where: short stacking energy: -606.502 Base-Backbone interact. energy: -2.281 local terms energy: -575.941172 where: bonds (distance) C4'-P energy: -87.111 bonds (distance) P-C4' energy: -116.100 flat angles C4'-P-C4' energy: -126.921 flat angles P-C4'-P energy: -84.511 tors. eta vs tors. theta energy: -161.298 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2029.994430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.994430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.458811 (E_RNA) where: Base-Base interactions energy: -1460.684 where: short stacking energy: -614.512 Base-Backbone interact. energy: -0.907 local terms energy: -576.867697 where: bonds (distance) C4'-P energy: -92.889 bonds (distance) P-C4' energy: -115.788 flat angles C4'-P-C4' energy: -131.199 flat angles P-C4'-P energy: -76.895 tors. eta vs tors. theta energy: -160.096 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1925.660185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.660185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.646743 (E_RNA) where: Base-Base interactions energy: -1414.577 where: short stacking energy: -581.505 Base-Backbone interact. energy: -2.293 local terms energy: -513.777572 where: bonds (distance) C4'-P energy: -80.520 bonds (distance) P-C4' energy: -98.974 flat angles C4'-P-C4' energy: -117.255 flat angles P-C4'-P energy: -72.268 tors. eta vs tors. theta energy: -144.761 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1848.817401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.817401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.449716 (E_RNA) where: Base-Base interactions energy: -1366.748 where: short stacking energy: -557.678 Base-Backbone interact. energy: -2.914 local terms energy: -491.786979 where: bonds (distance) C4'-P energy: -76.023 bonds (distance) P-C4' energy: -104.441 flat angles C4'-P-C4' energy: -101.553 flat angles P-C4'-P energy: -70.306 tors. eta vs tors. theta energy: -139.464 Dist. restrs. and SS energy: 12.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1703.836378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.836378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.268704 (E_RNA) where: Base-Base interactions energy: -1210.164 where: short stacking energy: -490.202 Base-Backbone interact. energy: -1.326 local terms energy: -499.778326 where: bonds (distance) C4'-P energy: -93.958 bonds (distance) P-C4' energy: -96.057 flat angles C4'-P-C4' energy: -111.016 flat angles P-C4'-P energy: -72.163 tors. eta vs tors. theta energy: -126.584 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1689.329939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.329939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.052301 (E_RNA) where: Base-Base interactions energy: -1226.514 where: short stacking energy: -517.466 Base-Backbone interact. energy: -0.535 local terms energy: -474.003819 where: bonds (distance) C4'-P energy: -85.911 bonds (distance) P-C4' energy: -87.483 flat angles C4'-P-C4' energy: -100.287 flat angles P-C4'-P energy: -73.759 tors. eta vs tors. theta energy: -126.564 Dist. restrs. and SS energy: 11.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1524.649932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.649932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.167646 (E_RNA) where: Base-Base interactions energy: -1114.623 where: short stacking energy: -462.005 Base-Backbone interact. energy: -0.174 local terms energy: -428.370412 where: bonds (distance) C4'-P energy: -88.684 bonds (distance) P-C4' energy: -82.213 flat angles C4'-P-C4' energy: -101.422 flat angles P-C4'-P energy: -60.728 tors. eta vs tors. theta energy: -95.325 Dist. restrs. and SS energy: 18.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1476.796428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.796428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.302648 (E_RNA) where: Base-Base interactions energy: -1068.287 where: short stacking energy: -456.997 Base-Backbone interact. energy: 3.903 local terms energy: -423.918751 where: bonds (distance) C4'-P energy: -81.416 bonds (distance) P-C4' energy: -91.418 flat angles C4'-P-C4' energy: -94.787 flat angles P-C4'-P energy: -56.801 tors. eta vs tors. theta energy: -99.497 Dist. restrs. and SS energy: 11.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2217.938857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.938857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.088622 (E_RNA) where: Base-Base interactions energy: -1594.472 where: short stacking energy: -668.827 Base-Backbone interact. energy: 1.313 local terms energy: -627.929058 where: bonds (distance) C4'-P energy: -98.275 bonds (distance) P-C4' energy: -118.380 flat angles C4'-P-C4' energy: -135.195 flat angles P-C4'-P energy: -88.046 tors. eta vs tors. theta energy: -188.033 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2074.489825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.489825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.063044 (E_RNA) where: Base-Base interactions energy: -1493.594 where: short stacking energy: -623.141 Base-Backbone interact. energy: -1.350 local terms energy: -584.119080 where: bonds (distance) C4'-P energy: -105.252 bonds (distance) P-C4' energy: -107.829 flat angles C4'-P-C4' energy: -125.507 flat angles P-C4'-P energy: -77.870 tors. eta vs tors. theta energy: -167.661 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2078.476211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.476211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.706553 (E_RNA) where: Base-Base interactions energy: -1498.286 where: short stacking energy: -619.375 Base-Backbone interact. energy: 2.913 local terms energy: -587.333698 where: bonds (distance) C4'-P energy: -106.604 bonds (distance) P-C4' energy: -109.886 flat angles C4'-P-C4' energy: -133.091 flat angles P-C4'-P energy: -71.858 tors. eta vs tors. theta energy: -165.895 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: 145 Temperature: 1.050000 Total energy: -2013.578669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.578669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.095118 (E_RNA) where: Base-Base interactions energy: -1480.483 where: short stacking energy: -580.849 Base-Backbone interact. energy: -0.070 local terms energy: -542.542149 where: bonds (distance) C4'-P energy: -91.919 bonds (distance) P-C4' energy: -100.744 flat angles C4'-P-C4' energy: -119.715 flat angles P-C4'-P energy: -79.181 tors. eta vs tors. theta energy: -150.984 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1917.896827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.896827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.571165 (E_RNA) where: Base-Base interactions energy: -1386.095 where: short stacking energy: -577.698 Base-Backbone interact. energy: -2.903 local terms energy: -538.573474 where: bonds (distance) C4'-P energy: -91.563 bonds (distance) P-C4' energy: -84.586 flat angles C4'-P-C4' energy: -130.878 flat angles P-C4'-P energy: -78.098 tors. eta vs tors. theta energy: -153.448 Dist. restrs. and SS energy: 9.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1799.277300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.277300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.516169 (E_RNA) where: Base-Base interactions energy: -1302.418 where: short stacking energy: -532.041 Base-Backbone interact. energy: 2.207 local terms energy: -510.304736 where: bonds (distance) C4'-P energy: -107.105 bonds (distance) P-C4' energy: -99.740 flat angles C4'-P-C4' energy: -104.326 flat angles P-C4'-P energy: -65.292 tors. eta vs tors. theta energy: -133.843 Dist. restrs. and SS energy: 11.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1718.987757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.987757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.572799 (E_RNA) where: Base-Base interactions energy: -1199.702 where: short stacking energy: -506.273 Base-Backbone interact. energy: -2.669 local terms energy: -524.201863 where: bonds (distance) C4'-P energy: -94.615 bonds (distance) P-C4' energy: -101.773 flat angles C4'-P-C4' energy: -121.876 flat angles P-C4'-P energy: -72.943 tors. eta vs tors. theta energy: -132.994 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1657.371905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.371905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.597372 (E_RNA) where: Base-Base interactions energy: -1219.774 where: short stacking energy: -514.799 Base-Backbone interact. energy: -1.716 local terms energy: -443.106933 where: bonds (distance) C4'-P energy: -71.356 bonds (distance) P-C4' energy: -95.401 flat angles C4'-P-C4' energy: -99.027 flat angles P-C4'-P energy: -53.882 tors. eta vs tors. theta energy: -123.441 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1529.239450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.239450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.010941 (E_RNA) where: Base-Base interactions energy: -1095.285 where: short stacking energy: -466.739 Base-Backbone interact. energy: -2.145 local terms energy: -446.581079 where: bonds (distance) C4'-P energy: -90.217 bonds (distance) P-C4' energy: -91.861 flat angles C4'-P-C4' energy: -102.738 flat angles P-C4'-P energy: -57.176 tors. eta vs tors. theta energy: -104.590 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: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1491.656746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.656746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.170241 (E_RNA) where: Base-Base interactions energy: -1082.369 where: short stacking energy: -459.957 Base-Backbone interact. energy: -1.777 local terms energy: -416.023961 where: bonds (distance) C4'-P energy: -85.683 bonds (distance) P-C4' energy: -89.838 flat angles C4'-P-C4' energy: -100.181 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -98.808 Dist. restrs. and SS energy: 8.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2212.097525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.097525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.687767 (E_RNA) where: Base-Base interactions energy: -1607.312 where: short stacking energy: -658.323 Base-Backbone interact. energy: -3.075 local terms energy: -605.300856 where: bonds (distance) C4'-P energy: -102.923 bonds (distance) P-C4' energy: -103.491 flat angles C4'-P-C4' energy: -131.526 flat angles P-C4'-P energy: -86.871 tors. eta vs tors. theta energy: -180.490 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2087.869865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.869865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.096022 (E_RNA) where: Base-Base interactions energy: -1488.095 where: short stacking energy: -620.647 Base-Backbone interact. energy: -4.694 local terms energy: -600.307409 where: bonds (distance) C4'-P energy: -107.049 bonds (distance) P-C4' energy: -116.496 flat angles C4'-P-C4' energy: -119.541 flat angles P-C4'-P energy: -84.271 tors. eta vs tors. theta energy: -172.950 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2107.580908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.580908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.649447 (E_RNA) where: Base-Base interactions energy: -1500.247 where: short stacking energy: -645.292 Base-Backbone interact. energy: -0.883 local terms energy: -611.519961 where: bonds (distance) C4'-P energy: -115.020 bonds (distance) P-C4' energy: -115.174 flat angles C4'-P-C4' energy: -120.936 flat angles P-C4'-P energy: -77.211 tors. eta vs tors. theta energy: -183.178 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1999.777473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.777473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.688552 (E_RNA) where: Base-Base interactions energy: -1455.784 where: short stacking energy: -611.867 Base-Backbone interact. energy: -1.677 local terms energy: -552.227985 where: bonds (distance) C4'-P energy: -94.623 bonds (distance) P-C4' energy: -106.957 flat angles C4'-P-C4' energy: -115.167 flat angles P-C4'-P energy: -80.343 tors. eta vs tors. theta energy: -155.137 Dist. restrs. and SS energy: 9.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1937.188555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.188555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.117334 (E_RNA) where: Base-Base interactions energy: -1394.939 where: short stacking energy: -561.021 Base-Backbone interact. energy: -2.694 local terms energy: -544.483838 where: bonds (distance) C4'-P energy: -104.286 bonds (distance) P-C4' energy: -117.982 flat angles C4'-P-C4' energy: -105.542 flat angles P-C4'-P energy: -69.112 tors. eta vs tors. theta energy: -147.562 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1827.525136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.525136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.584648 (E_RNA) where: Base-Base interactions energy: -1321.172 where: short stacking energy: -512.135 Base-Backbone interact. energy: 0.729 local terms energy: -514.141329 where: bonds (distance) C4'-P energy: -109.467 bonds (distance) P-C4' energy: -104.775 flat angles C4'-P-C4' energy: -100.192 flat angles P-C4'-P energy: -70.918 tors. eta vs tors. theta energy: -128.789 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1719.201163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.201163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.283941 (E_RNA) where: Base-Base interactions energy: -1222.139 where: short stacking energy: -513.289 Base-Backbone interact. energy: -2.530 local terms energy: -501.614833 where: bonds (distance) C4'-P energy: -90.175 bonds (distance) P-C4' energy: -99.164 flat angles C4'-P-C4' energy: -108.957 flat angles P-C4'-P energy: -72.339 tors. eta vs tors. theta energy: -130.980 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1650.177629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.177629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.467821 (E_RNA) where: Base-Base interactions energy: -1189.700 where: short stacking energy: -480.212 Base-Backbone interact. energy: -2.799 local terms energy: -468.968546 where: bonds (distance) C4'-P energy: -86.918 bonds (distance) P-C4' energy: -82.635 flat angles C4'-P-C4' energy: -102.288 flat angles P-C4'-P energy: -65.437 tors. eta vs tors. theta energy: -131.691 Dist. restrs. and SS energy: 11.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1575.339156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.339156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.957629 (E_RNA) where: Base-Base interactions energy: -1149.728 where: short stacking energy: -484.080 Base-Backbone interact. energy: 3.353 local terms energy: -446.582204 where: bonds (distance) C4'-P energy: -86.907 bonds (distance) P-C4' energy: -89.826 flat angles C4'-P-C4' energy: -87.907 flat angles P-C4'-P energy: -70.543 tors. eta vs tors. theta energy: -111.400 Dist. restrs. and SS energy: 17.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1498.596658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.596658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.314721 (E_RNA) where: Base-Base interactions energy: -1073.043 where: short stacking energy: -459.520 Base-Backbone interact. energy: -2.124 local terms energy: -432.147439 where: bonds (distance) C4'-P energy: -82.491 bonds (distance) P-C4' energy: -94.472 flat angles C4'-P-C4' energy: -101.139 flat angles P-C4'-P energy: -55.333 tors. eta vs tors. theta energy: -98.713 Dist. restrs. and SS energy: 8.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2190.782215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.782215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.026016 (E_RNA) where: Base-Base interactions energy: -1587.707 where: short stacking energy: -646.995 Base-Backbone interact. energy: -2.478 local terms energy: -603.841512 where: bonds (distance) C4'-P energy: -110.700 bonds (distance) P-C4' energy: -107.274 flat angles C4'-P-C4' energy: -136.267 flat angles P-C4'-P energy: -67.297 tors. eta vs tors. theta energy: -182.304 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2117.989456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.989456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.385183 (E_RNA) where: Base-Base interactions energy: -1525.695 where: short stacking energy: -641.645 Base-Backbone interact. energy: -0.089 local terms energy: -596.601026 where: bonds (distance) C4'-P energy: -97.286 bonds (distance) P-C4' energy: -109.383 flat angles C4'-P-C4' energy: -129.766 flat angles P-C4'-P energy: -84.497 tors. eta vs tors. theta energy: -175.668 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2049.734087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.734087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.241528 (E_RNA) where: Base-Base interactions energy: -1462.250 where: short stacking energy: -602.666 Base-Backbone interact. energy: 1.477 local terms energy: -597.468414 where: bonds (distance) C4'-P energy: -115.719 bonds (distance) P-C4' energy: -115.759 flat angles C4'-P-C4' energy: -124.107 flat angles P-C4'-P energy: -79.473 tors. eta vs tors. theta energy: -162.411 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1946.203149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.203149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.140452 (E_RNA) where: Base-Base interactions energy: -1389.680 where: short stacking energy: -580.470 Base-Backbone interact. energy: 0.308 local terms energy: -559.768623 where: bonds (distance) C4'-P energy: -93.069 bonds (distance) P-C4' energy: -113.652 flat angles C4'-P-C4' energy: -122.226 flat angles P-C4'-P energy: -70.322 tors. eta vs tors. theta energy: -160.499 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1917.318585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.318585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.045733 (E_RNA) where: Base-Base interactions energy: -1385.894 where: short stacking energy: -579.272 Base-Backbone interact. energy: 0.365 local terms energy: -541.516081 where: bonds (distance) C4'-P energy: -91.113 bonds (distance) P-C4' energy: -98.447 flat angles C4'-P-C4' energy: -127.542 flat angles P-C4'-P energy: -74.758 tors. eta vs tors. theta energy: -149.657 Dist. restrs. and SS energy: 9.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1807.154029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.154029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.064593 (E_RNA) where: Base-Base interactions energy: -1318.865 where: short stacking energy: -508.542 Base-Backbone interact. energy: -3.554 local terms energy: -494.645345 where: bonds (distance) C4'-P energy: -92.010 bonds (distance) P-C4' energy: -103.363 flat angles C4'-P-C4' energy: -109.058 flat angles P-C4'-P energy: -68.684 tors. eta vs tors. theta energy: -121.531 Dist. restrs. and SS energy: 9.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1730.785257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.785257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.523195 (E_RNA) where: Base-Base interactions energy: -1234.383 where: short stacking energy: -515.790 Base-Backbone interact. energy: -2.934 local terms energy: -498.206418 where: bonds (distance) C4'-P energy: -90.171 bonds (distance) P-C4' energy: -97.637 flat angles C4'-P-C4' energy: -101.149 flat angles P-C4'-P energy: -78.828 tors. eta vs tors. theta energy: -130.421 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1654.438218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.438218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.476328 (E_RNA) where: Base-Base interactions energy: -1184.255 where: short stacking energy: -483.304 Base-Backbone interact. energy: -1.085 local terms energy: -475.136559 where: bonds (distance) C4'-P energy: -82.837 bonds (distance) P-C4' energy: -101.055 flat angles C4'-P-C4' energy: -100.360 flat angles P-C4'-P energy: -70.222 tors. eta vs tors. theta energy: -120.661 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1550.589618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.589618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.183653 (E_RNA) where: Base-Base interactions energy: -1105.662 where: short stacking energy: -450.635 Base-Backbone interact. energy: -2.908 local terms energy: -454.613269 where: bonds (distance) C4'-P energy: -104.142 bonds (distance) P-C4' energy: -79.215 flat angles C4'-P-C4' energy: -88.665 flat angles P-C4'-P energy: -72.461 tors. eta vs tors. theta energy: -110.130 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: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1529.157915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.157915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.038276 (E_RNA) where: Base-Base interactions energy: -1099.245 where: short stacking energy: -462.487 Base-Backbone interact. energy: -1.168 local terms energy: -436.625164 where: bonds (distance) C4'-P energy: -79.273 bonds (distance) P-C4' energy: -78.346 flat angles C4'-P-C4' energy: -107.703 flat angles P-C4'-P energy: -69.422 tors. eta vs tors. theta energy: -101.881 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2198.352913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.352913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.880823 (E_RNA) where: Base-Base interactions energy: -1573.690 where: short stacking energy: -637.986 Base-Backbone interact. energy: -2.733 local terms energy: -625.457700 where: bonds (distance) C4'-P energy: -115.191 bonds (distance) P-C4' energy: -117.352 flat angles C4'-P-C4' energy: -127.634 flat angles P-C4'-P energy: -84.540 tors. eta vs tors. theta energy: -180.741 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2097.761925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.761925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.545882 (E_RNA) where: Base-Base interactions energy: -1501.170 where: short stacking energy: -612.321 Base-Backbone interact. energy: -2.207 local terms energy: -598.168736 where: bonds (distance) C4'-P energy: -115.636 bonds (distance) P-C4' energy: -111.315 flat angles C4'-P-C4' energy: -120.786 flat angles P-C4'-P energy: -81.234 tors. eta vs tors. theta energy: -169.198 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1997.849431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.849431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.159865 (E_RNA) where: Base-Base interactions energy: -1425.846 where: short stacking energy: -599.282 Base-Backbone interact. energy: 0.756 local terms energy: -586.070742 where: bonds (distance) C4'-P energy: -113.892 bonds (distance) P-C4' energy: -116.902 flat angles C4'-P-C4' energy: -132.028 flat angles P-C4'-P energy: -78.091 tors. eta vs tors. theta energy: -145.158 Dist. restrs. and SS energy: 13.310 (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: 148 Temperature: 1.050000 Total energy: -1991.003143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.003143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.971616 (E_RNA) where: Base-Base interactions energy: -1439.001 where: short stacking energy: -590.030 Base-Backbone interact. energy: 1.552 local terms energy: -557.522685 where: bonds (distance) C4'-P energy: -73.710 bonds (distance) P-C4' energy: -116.469 flat angles C4'-P-C4' energy: -117.993 flat angles P-C4'-P energy: -86.873 tors. eta vs tors. theta energy: -162.478 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1943.540800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.540800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.990052 (E_RNA) where: Base-Base interactions energy: -1408.905 where: short stacking energy: -592.047 Base-Backbone interact. energy: -1.487 local terms energy: -537.598216 where: bonds (distance) C4'-P energy: -100.181 bonds (distance) P-C4' energy: -92.733 flat angles C4'-P-C4' energy: -120.157 flat angles P-C4'-P energy: -71.460 tors. eta vs tors. theta energy: -153.068 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: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1822.541957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.541957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.468693 (E_RNA) where: Base-Base interactions energy: -1305.569 where: short stacking energy: -528.348 Base-Backbone interact. energy: -2.737 local terms energy: -520.163017 where: bonds (distance) C4'-P energy: -102.811 bonds (distance) P-C4' energy: -87.640 flat angles C4'-P-C4' energy: -118.177 flat angles P-C4'-P energy: -75.857 tors. eta vs tors. theta energy: -135.678 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1756.958577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.958577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.789817 (E_RNA) where: Base-Base interactions energy: -1255.420 where: short stacking energy: -538.003 Base-Backbone interact. energy: -1.312 local terms energy: -507.057789 where: bonds (distance) C4'-P energy: -109.328 bonds (distance) P-C4' energy: -91.442 flat angles C4'-P-C4' energy: -105.974 flat angles P-C4'-P energy: -60.423 tors. eta vs tors. theta energy: -139.890 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1688.601180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.601180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.528740 (E_RNA) where: Base-Base interactions energy: -1210.642 where: short stacking energy: -505.910 Base-Backbone interact. energy: -0.434 local terms energy: -488.452425 where: bonds (distance) C4'-P energy: -94.227 bonds (distance) P-C4' energy: -101.454 flat angles C4'-P-C4' energy: -104.278 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -141.513 Dist. restrs. and SS energy: 10.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1544.549956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.549956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.348470 (E_RNA) where: Base-Base interactions energy: -1090.580 where: short stacking energy: -447.025 Base-Backbone interact. energy: -0.954 local terms energy: -468.814430 where: bonds (distance) C4'-P energy: -92.595 bonds (distance) P-C4' energy: -97.112 flat angles C4'-P-C4' energy: -108.018 flat angles P-C4'-P energy: -68.005 tors. eta vs tors. theta energy: -103.085 Dist. restrs. and SS energy: 15.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1537.053980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.053980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.964023 (E_RNA) where: Base-Base interactions energy: -1101.722 where: short stacking energy: -453.658 Base-Backbone interact. energy: 0.899 local terms energy: -448.141212 where: bonds (distance) C4'-P energy: -81.831 bonds (distance) P-C4' energy: -103.979 flat angles C4'-P-C4' energy: -94.200 flat angles P-C4'-P energy: -54.062 tors. eta vs tors. theta energy: -114.069 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: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2181.990541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.990541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.005799 (E_RNA) where: Base-Base interactions energy: -1571.263 where: short stacking energy: -652.602 Base-Backbone interact. energy: -1.788 local terms energy: -612.954495 where: bonds (distance) C4'-P energy: -115.067 bonds (distance) P-C4' energy: -111.638 flat angles C4'-P-C4' energy: -125.523 flat angles P-C4'-P energy: -82.792 tors. eta vs tors. theta energy: -177.934 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2120.992760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.992760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.972538 (E_RNA) where: Base-Base interactions energy: -1527.506 where: short stacking energy: -641.543 Base-Backbone interact. energy: -2.559 local terms energy: -593.907181 where: bonds (distance) C4'-P energy: -104.143 bonds (distance) P-C4' energy: -113.036 flat angles C4'-P-C4' energy: -119.040 flat angles P-C4'-P energy: -79.106 tors. eta vs tors. theta energy: -178.582 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2026.715068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.715068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.203442 (E_RNA) where: Base-Base interactions energy: -1463.348 where: short stacking energy: -610.535 Base-Backbone interact. energy: -2.506 local terms energy: -566.349752 where: bonds (distance) C4'-P energy: -99.521 bonds (distance) P-C4' energy: -99.991 flat angles C4'-P-C4' energy: -127.891 flat angles P-C4'-P energy: -74.292 tors. eta vs tors. theta energy: -164.653 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1985.139431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.139431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.066463 (E_RNA) where: Base-Base interactions energy: -1425.985 where: short stacking energy: -596.479 Base-Backbone interact. energy: -1.626 local terms energy: -566.456194 where: bonds (distance) C4'-P energy: -101.808 bonds (distance) P-C4' energy: -108.967 flat angles C4'-P-C4' energy: -126.316 flat angles P-C4'-P energy: -75.243 tors. eta vs tors. theta energy: -154.122 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1980.836342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.836342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.900426 (E_RNA) where: Base-Base interactions energy: -1443.720 where: short stacking energy: -607.307 Base-Backbone interact. energy: 0.810 local terms energy: -551.990076 where: bonds (distance) C4'-P energy: -91.352 bonds (distance) P-C4' energy: -100.365 flat angles C4'-P-C4' energy: -130.527 flat angles P-C4'-P energy: -67.985 tors. eta vs tors. theta energy: -161.761 Dist. restrs. and SS energy: 14.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1796.047902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.047902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.384045 (E_RNA) where: Base-Base interactions energy: -1272.808 where: short stacking energy: -543.454 Base-Backbone interact. energy: 5.444 local terms energy: -533.020019 where: bonds (distance) C4'-P energy: -93.760 bonds (distance) P-C4' energy: -111.642 flat angles C4'-P-C4' energy: -115.960 flat angles P-C4'-P energy: -80.538 tors. eta vs tors. theta energy: -131.119 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1789.069581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.069581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.579889 (E_RNA) where: Base-Base interactions energy: -1302.672 where: short stacking energy: -529.532 Base-Backbone interact. energy: 3.449 local terms energy: -497.356812 where: bonds (distance) C4'-P energy: -84.049 bonds (distance) P-C4' energy: -89.532 flat angles C4'-P-C4' energy: -123.359 flat angles P-C4'-P energy: -68.425 tors. eta vs tors. theta energy: -131.992 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1671.957375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.957375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.762670 (E_RNA) where: Base-Base interactions energy: -1201.833 where: short stacking energy: -495.959 Base-Backbone interact. energy: -3.317 local terms energy: -474.612287 where: bonds (distance) C4'-P energy: -87.242 bonds (distance) P-C4' energy: -97.118 flat angles C4'-P-C4' energy: -88.053 flat angles P-C4'-P energy: -71.816 tors. eta vs tors. theta energy: -130.384 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: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1561.658091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.658091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.672872 (E_RNA) where: Base-Base interactions energy: -1149.419 where: short stacking energy: -476.921 Base-Backbone interact. energy: 0.430 local terms energy: -420.683427 where: bonds (distance) C4'-P energy: -77.895 bonds (distance) P-C4' energy: -80.660 flat angles C4'-P-C4' energy: -91.553 flat angles P-C4'-P energy: -60.642 tors. eta vs tors. theta energy: -109.933 Dist. restrs. and SS energy: 8.015 (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: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1507.072817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.072817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.377653 (E_RNA) where: Base-Base interactions energy: -1061.318 where: short stacking energy: -449.156 Base-Backbone interact. energy: 1.340 local terms energy: -454.400019 where: bonds (distance) C4'-P energy: -85.917 bonds (distance) P-C4' energy: -92.387 flat angles C4'-P-C4' energy: -106.961 flat angles P-C4'-P energy: -65.787 tors. eta vs tors. theta energy: -103.348 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2209.572096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.572096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.997509 (E_RNA) where: Base-Base interactions energy: -1599.159 where: short stacking energy: -653.115 Base-Backbone interact. energy: -1.198 local terms energy: -613.640604 where: bonds (distance) C4'-P energy: -103.703 bonds (distance) P-C4' energy: -97.702 flat angles C4'-P-C4' energy: -131.103 flat angles P-C4'-P energy: -100.235 tors. eta vs tors. theta energy: -180.897 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2130.287746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.287746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.910730 (E_RNA) where: Base-Base interactions energy: -1539.098 where: short stacking energy: -612.904 Base-Backbone interact. energy: 0.886 local terms energy: -595.698338 where: bonds (distance) C4'-P energy: -119.500 bonds (distance) P-C4' energy: -97.484 flat angles C4'-P-C4' energy: -128.422 flat angles P-C4'-P energy: -73.965 tors. eta vs tors. theta energy: -176.327 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2014.828538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.828538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.880589 (E_RNA) where: Base-Base interactions energy: -1460.751 where: short stacking energy: -601.279 Base-Backbone interact. energy: -3.482 local terms energy: -557.647292 where: bonds (distance) C4'-P energy: -92.545 bonds (distance) P-C4' energy: -100.929 flat angles C4'-P-C4' energy: -124.182 flat angles P-C4'-P energy: -84.033 tors. eta vs tors. theta energy: -155.959 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1991.675914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.675914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.352640 (E_RNA) where: Base-Base interactions energy: -1439.731 where: short stacking energy: -605.859 Base-Backbone interact. energy: 1.612 local terms energy: -558.233707 where: bonds (distance) C4'-P energy: -106.701 bonds (distance) P-C4' energy: -106.548 flat angles C4'-P-C4' energy: -111.827 flat angles P-C4'-P energy: -75.688 tors. eta vs tors. theta energy: -157.470 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1941.571668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.571668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.922845 (E_RNA) where: Base-Base interactions energy: -1402.592 where: short stacking energy: -580.694 Base-Backbone interact. energy: -1.461 local terms energy: -547.868875 where: bonds (distance) C4'-P energy: -98.147 bonds (distance) P-C4' energy: -103.278 flat angles C4'-P-C4' energy: -118.637 flat angles P-C4'-P energy: -68.486 tors. eta vs tors. theta energy: -159.321 Dist. restrs. and SS energy: 10.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1750.772357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.772357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.895123 (E_RNA) where: Base-Base interactions energy: -1250.830 where: short stacking energy: -524.956 Base-Backbone interact. energy: -2.766 local terms energy: -504.298951 where: bonds (distance) C4'-P energy: -96.629 bonds (distance) P-C4' energy: -83.670 flat angles C4'-P-C4' energy: -118.349 flat angles P-C4'-P energy: -76.713 tors. eta vs tors. theta energy: -128.938 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1852.260293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.260293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.908151 (E_RNA) where: Base-Base interactions energy: -1371.408 where: short stacking energy: -566.023 Base-Backbone interact. energy: -1.033 local terms energy: -488.467215 where: bonds (distance) C4'-P energy: -84.239 bonds (distance) P-C4' energy: -99.712 flat angles C4'-P-C4' energy: -105.401 flat angles P-C4'-P energy: -66.655 tors. eta vs tors. theta energy: -132.460 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1652.003109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.003109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.743964 (E_RNA) where: Base-Base interactions energy: -1207.158 where: short stacking energy: -482.291 Base-Backbone interact. energy: 0.142 local terms energy: -450.728274 where: bonds (distance) C4'-P energy: -75.028 bonds (distance) P-C4' energy: -91.040 flat angles C4'-P-C4' energy: -104.308 flat angles P-C4'-P energy: -65.375 tors. eta vs tors. theta energy: -114.977 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1550.752271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.752271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.709731 (E_RNA) where: Base-Base interactions energy: -1105.340 where: short stacking energy: -449.823 Base-Backbone interact. energy: 1.544 local terms energy: -461.913718 where: bonds (distance) C4'-P energy: -82.494 bonds (distance) P-C4' energy: -91.758 flat angles C4'-P-C4' energy: -105.717 flat angles P-C4'-P energy: -67.173 tors. eta vs tors. theta energy: -114.772 Dist. restrs. and SS energy: 14.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1513.192000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.192000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.434269 (E_RNA) where: Base-Base interactions energy: -1093.870 where: short stacking energy: -466.332 Base-Backbone interact. energy: -1.438 local terms energy: -426.126437 where: bonds (distance) C4'-P energy: -90.212 bonds (distance) P-C4' energy: -87.134 flat angles C4'-P-C4' energy: -73.652 flat angles P-C4'-P energy: -61.079 tors. eta vs tors. theta energy: -114.050 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2206.552323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.552323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.448295 (E_RNA) where: Base-Base interactions energy: -1573.027 where: short stacking energy: -652.869 Base-Backbone interact. energy: -1.345 local terms energy: -636.076524 where: bonds (distance) C4'-P energy: -106.247 bonds (distance) P-C4' energy: -111.362 flat angles C4'-P-C4' energy: -140.837 flat angles P-C4'-P energy: -89.611 tors. eta vs tors. theta energy: -188.019 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2147.005387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.005387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.530178 (E_RNA) where: Base-Base interactions energy: -1521.197 where: short stacking energy: -647.329 Base-Backbone interact. energy: -1.693 local terms energy: -627.640708 where: bonds (distance) C4'-P energy: -101.023 bonds (distance) P-C4' energy: -125.094 flat angles C4'-P-C4' energy: -132.764 flat angles P-C4'-P energy: -85.258 tors. eta vs tors. theta energy: -183.502 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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2042.351417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.351417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.773949 (E_RNA) where: Base-Base interactions energy: -1470.613 where: short stacking energy: -614.095 Base-Backbone interact. energy: -1.607 local terms energy: -578.553974 where: bonds (distance) C4'-P energy: -99.938 bonds (distance) P-C4' energy: -101.438 flat angles C4'-P-C4' energy: -120.896 flat angles P-C4'-P energy: -89.896 tors. eta vs tors. theta energy: -166.386 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: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1983.046045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.046045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.562706 (E_RNA) where: Base-Base interactions energy: -1418.348 where: short stacking energy: -566.455 Base-Backbone interact. energy: -1.888 local terms energy: -570.327468 where: bonds (distance) C4'-P energy: -103.330 bonds (distance) P-C4' energy: -108.279 flat angles C4'-P-C4' energy: -124.577 flat angles P-C4'-P energy: -81.998 tors. eta vs tors. theta energy: -152.144 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: 151 Temperature: 1.100000 Total energy: -1950.386699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.386699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.633022 (E_RNA) where: Base-Base interactions energy: -1392.494 where: short stacking energy: -611.124 Base-Backbone interact. energy: -0.173 local terms energy: -570.965715 where: bonds (distance) C4'-P energy: -97.936 bonds (distance) P-C4' energy: -104.057 flat angles C4'-P-C4' energy: -122.826 flat angles P-C4'-P energy: -80.988 tors. eta vs tors. theta energy: -165.159 Dist. restrs. and SS energy: 13.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1815.901004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.901004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.987986 (E_RNA) where: Base-Base interactions energy: -1338.640 where: short stacking energy: -544.890 Base-Backbone interact. energy: 0.927 local terms energy: -490.274852 where: bonds (distance) C4'-P energy: -89.621 bonds (distance) P-C4' energy: -86.898 flat angles C4'-P-C4' energy: -114.797 flat angles P-C4'-P energy: -72.256 tors. eta vs tors. theta energy: -126.703 Dist. restrs. and SS energy: 12.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1726.769697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.769697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.476933 (E_RNA) where: Base-Base interactions energy: -1253.450 where: short stacking energy: -526.065 Base-Backbone interact. energy: -2.771 local terms energy: -475.256530 where: bonds (distance) C4'-P energy: -83.173 bonds (distance) P-C4' energy: -85.823 flat angles C4'-P-C4' energy: -92.947 flat angles P-C4'-P energy: -77.617 tors. eta vs tors. theta energy: -135.697 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: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1587.275460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.275460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.289358 (E_RNA) where: Base-Base interactions energy: -1156.540 where: short stacking energy: -465.461 Base-Backbone interact. energy: -1.213 local terms energy: -441.536300 where: bonds (distance) C4'-P energy: -87.018 bonds (distance) P-C4' energy: -96.431 flat angles C4'-P-C4' energy: -90.473 flat angles P-C4'-P energy: -56.713 tors. eta vs tors. theta energy: -110.901 Dist. restrs. and SS energy: 12.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1593.143148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.143148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.407910 (E_RNA) where: Base-Base interactions energy: -1160.200 where: short stacking energy: -485.267 Base-Backbone interact. energy: 1.971 local terms energy: -441.179426 where: bonds (distance) C4'-P energy: -82.236 bonds (distance) P-C4' energy: -92.772 flat angles C4'-P-C4' energy: -94.589 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -114.923 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1473.627527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.627527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.334898 (E_RNA) where: Base-Base interactions energy: -1060.288 where: short stacking energy: -451.869 Base-Backbone interact. energy: -5.110 local terms energy: -417.936691 where: bonds (distance) C4'-P energy: -87.937 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -88.730 flat angles P-C4'-P energy: -57.631 tors. eta vs tors. theta energy: -101.331 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: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2201.191506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.191506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.963145 (E_RNA) where: Base-Base interactions energy: -1563.415 where: short stacking energy: -641.735 Base-Backbone interact. energy: -3.324 local terms energy: -639.223735 where: bonds (distance) C4'-P energy: -126.218 bonds (distance) P-C4' energy: -116.505 flat angles C4'-P-C4' energy: -124.318 flat angles P-C4'-P energy: -96.955 tors. eta vs tors. theta energy: -175.228 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2117.445638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.445638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.067173 (E_RNA) where: Base-Base interactions energy: -1532.713 where: short stacking energy: -629.086 Base-Backbone interact. energy: -2.418 local terms energy: -587.936522 where: bonds (distance) C4'-P energy: -107.930 bonds (distance) P-C4' energy: -103.193 flat angles C4'-P-C4' energy: -120.609 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -172.218 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: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2020.675776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.675776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.624897 (E_RNA) where: Base-Base interactions energy: -1471.351 where: short stacking energy: -594.795 Base-Backbone interact. energy: 0.408 local terms energy: -552.681761 where: bonds (distance) C4'-P energy: -97.861 bonds (distance) P-C4' energy: -109.861 flat angles C4'-P-C4' energy: -114.428 flat angles P-C4'-P energy: -70.648 tors. eta vs tors. theta energy: -159.884 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: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2004.189123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.189123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.208947 (E_RNA) where: Base-Base interactions energy: -1448.822 where: short stacking energy: -616.069 Base-Backbone interact. energy: -2.510 local terms energy: -561.877283 where: bonds (distance) C4'-P energy: -99.783 bonds (distance) P-C4' energy: -99.296 flat angles C4'-P-C4' energy: -121.067 flat angles P-C4'-P energy: -80.782 tors. eta vs tors. theta energy: -160.950 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1930.753293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.753293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.906892 (E_RNA) where: Base-Base interactions energy: -1407.616 where: short stacking energy: -565.552 Base-Backbone interact. energy: -2.143 local terms energy: -528.148338 where: bonds (distance) C4'-P energy: -84.936 bonds (distance) P-C4' energy: -85.392 flat angles C4'-P-C4' energy: -108.308 flat angles P-C4'-P energy: -94.394 tors. eta vs tors. theta energy: -155.118 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1826.360436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.360436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.565448 (E_RNA) where: Base-Base interactions energy: -1321.409 where: short stacking energy: -540.542 Base-Backbone interact. energy: -1.067 local terms energy: -508.089552 where: bonds (distance) C4'-P energy: -95.966 bonds (distance) P-C4' energy: -101.362 flat angles C4'-P-C4' energy: -109.460 flat angles P-C4'-P energy: -71.307 tors. eta vs tors. theta energy: -129.995 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1733.193070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.193070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.142905 (E_RNA) where: Base-Base interactions energy: -1265.796 where: short stacking energy: -534.028 Base-Backbone interact. energy: 1.178 local terms energy: -472.524584 where: bonds (distance) C4'-P energy: -77.097 bonds (distance) P-C4' energy: -94.762 flat angles C4'-P-C4' energy: -96.800 flat angles P-C4'-P energy: -62.459 tors. eta vs tors. theta energy: -141.407 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1585.230905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.230905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.274282 (E_RNA) where: Base-Base interactions energy: -1175.198 where: short stacking energy: -489.612 Base-Backbone interact. energy: 2.878 local terms energy: -423.954735 where: bonds (distance) C4'-P energy: -74.076 bonds (distance) P-C4' energy: -78.921 flat angles C4'-P-C4' energy: -88.539 flat angles P-C4'-P energy: -56.455 tors. eta vs tors. theta energy: -125.964 Dist. restrs. and SS energy: 11.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1587.511882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.511882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.557774 (E_RNA) where: Base-Base interactions energy: -1164.476 where: short stacking energy: -468.181 Base-Backbone interact. energy: -0.521 local terms energy: -431.561036 where: bonds (distance) C4'-P energy: -72.855 bonds (distance) P-C4' energy: -91.156 flat angles C4'-P-C4' energy: -114.637 flat angles P-C4'-P energy: -45.223 tors. eta vs tors. theta energy: -107.690 Dist. restrs. and SS energy: 9.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1497.417986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.417986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.767418 (E_RNA) where: Base-Base interactions energy: -1075.349 where: short stacking energy: -439.125 Base-Backbone interact. energy: -0.628 local terms energy: -431.789904 where: bonds (distance) C4'-P energy: -103.631 bonds (distance) P-C4' energy: -77.132 flat angles C4'-P-C4' energy: -95.157 flat angles P-C4'-P energy: -61.246 tors. eta vs tors. theta energy: -94.624 Dist. restrs. and SS energy: 10.349 (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: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2187.812355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.812355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.879289 (E_RNA) where: Base-Base interactions energy: -1579.421 where: short stacking energy: -651.020 Base-Backbone interact. energy: -1.342 local terms energy: -612.115736 where: bonds (distance) C4'-P energy: -109.291 bonds (distance) P-C4' energy: -112.270 flat angles C4'-P-C4' energy: -137.387 flat angles P-C4'-P energy: -72.420 tors. eta vs tors. theta energy: -180.747 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2146.257400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.257400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.258750 (E_RNA) where: Base-Base interactions energy: -1548.309 where: short stacking energy: -653.954 Base-Backbone interact. energy: -0.669 local terms energy: -605.280983 where: bonds (distance) C4'-P energy: -109.158 bonds (distance) P-C4' energy: -123.486 flat angles C4'-P-C4' energy: -119.944 flat angles P-C4'-P energy: -71.444 tors. eta vs tors. theta energy: -181.250 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2043.900253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.900253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.321854 (E_RNA) where: Base-Base interactions energy: -1475.913 where: short stacking energy: -595.084 Base-Backbone interact. energy: -2.438 local terms energy: -568.970726 where: bonds (distance) C4'-P energy: -102.255 bonds (distance) P-C4' energy: -110.876 flat angles C4'-P-C4' energy: -120.389 flat angles P-C4'-P energy: -78.074 tors. eta vs tors. theta energy: -157.376 Dist. restrs. and SS energy: 3.422 (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: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2009.413397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.413397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.613821 (E_RNA) where: Base-Base interactions energy: -1447.837 where: short stacking energy: -600.103 Base-Backbone interact. energy: -2.982 local terms energy: -564.794866 where: bonds (distance) C4'-P energy: -105.011 bonds (distance) P-C4' energy: -111.506 flat angles C4'-P-C4' energy: -116.772 flat angles P-C4'-P energy: -76.708 tors. eta vs tors. theta energy: -154.798 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1933.100698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.100698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.823864 (E_RNA) where: Base-Base interactions energy: -1409.192 where: short stacking energy: -569.516 Base-Backbone interact. energy: -3.807 local terms energy: -527.825209 where: bonds (distance) C4'-P energy: -88.947 bonds (distance) P-C4' energy: -107.564 flat angles C4'-P-C4' energy: -115.730 flat angles P-C4'-P energy: -65.834 tors. eta vs tors. theta energy: -149.752 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1813.159039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.159039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.551069 (E_RNA) where: Base-Base interactions energy: -1302.845 where: short stacking energy: -549.664 Base-Backbone interact. energy: 3.231 local terms energy: -516.936620 where: bonds (distance) C4'-P energy: -98.534 bonds (distance) P-C4' energy: -98.657 flat angles C4'-P-C4' energy: -93.823 flat angles P-C4'-P energy: -81.934 tors. eta vs tors. theta energy: -143.989 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1762.674601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.674601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.839584 (E_RNA) where: Base-Base interactions energy: -1295.720 where: short stacking energy: -541.906 Base-Backbone interact. energy: -3.624 local terms energy: -468.496387 where: bonds (distance) C4'-P energy: -83.266 bonds (distance) P-C4' energy: -73.790 flat angles C4'-P-C4' energy: -97.942 flat angles P-C4'-P energy: -75.118 tors. eta vs tors. theta energy: -138.380 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1687.438941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.438941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.385438 (E_RNA) where: Base-Base interactions energy: -1203.291 where: short stacking energy: -508.257 Base-Backbone interact. energy: -3.163 local terms energy: -489.931683 where: bonds (distance) C4'-P energy: -87.484 bonds (distance) P-C4' energy: -95.087 flat angles C4'-P-C4' energy: -104.446 flat angles P-C4'-P energy: -66.642 tors. eta vs tors. theta energy: -136.274 Dist. restrs. and SS energy: 8.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1552.616276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.616276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.997725 (E_RNA) where: Base-Base interactions energy: -1120.819 where: short stacking energy: -457.457 Base-Backbone interact. energy: -1.745 local terms energy: -437.434149 where: bonds (distance) C4'-P energy: -78.774 bonds (distance) P-C4' energy: -87.081 flat angles C4'-P-C4' energy: -111.349 flat angles P-C4'-P energy: -53.054 tors. eta vs tors. theta energy: -107.176 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1502.606294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.606294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.121794 (E_RNA) where: Base-Base interactions energy: -1060.054 where: short stacking energy: -449.828 Base-Backbone interact. energy: -1.788 local terms energy: -452.280621 where: bonds (distance) C4'-P energy: -74.644 bonds (distance) P-C4' energy: -93.611 flat angles C4'-P-C4' energy: -101.007 flat angles P-C4'-P energy: -74.927 tors. eta vs tors. theta energy: -108.092 Dist. restrs. and SS energy: 11.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2205.646196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.646196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.254588 (E_RNA) where: Base-Base interactions energy: -1569.045 where: short stacking energy: -653.927 Base-Backbone interact. energy: -3.855 local terms energy: -637.354438 where: bonds (distance) C4'-P energy: -116.096 bonds (distance) P-C4' energy: -123.778 flat angles C4'-P-C4' energy: -125.035 flat angles P-C4'-P energy: -86.012 tors. eta vs tors. theta energy: -186.434 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2103.692052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.692052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.964448 (E_RNA) where: Base-Base interactions energy: -1523.731 where: short stacking energy: -606.454 Base-Backbone interact. energy: -1.656 local terms energy: -583.578222 where: bonds (distance) C4'-P energy: -107.526 bonds (distance) P-C4' energy: -109.986 flat angles C4'-P-C4' energy: -121.849 flat angles P-C4'-P energy: -74.933 tors. eta vs tors. theta energy: -169.283 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: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2065.976606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.976606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.337412 (E_RNA) where: Base-Base interactions energy: -1478.230 where: short stacking energy: -619.460 Base-Backbone interact. energy: 0.275 local terms energy: -593.382740 where: bonds (distance) C4'-P energy: -109.587 bonds (distance) P-C4' energy: -109.508 flat angles C4'-P-C4' energy: -135.603 flat angles P-C4'-P energy: -78.023 tors. eta vs tors. theta energy: -160.661 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1976.978349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.978349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.286729 (E_RNA) where: Base-Base interactions energy: -1444.300 where: short stacking energy: -608.301 Base-Backbone interact. energy: 2.341 local terms energy: -542.328091 where: bonds (distance) C4'-P energy: -88.635 bonds (distance) P-C4' energy: -93.282 flat angles C4'-P-C4' energy: -109.903 flat angles P-C4'-P energy: -86.149 tors. eta vs tors. theta energy: -164.360 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1947.193732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.193732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.618396 (E_RNA) where: Base-Base interactions energy: -1390.950 where: short stacking energy: -562.093 Base-Backbone interact. energy: -2.401 local terms energy: -567.267908 where: bonds (distance) C4'-P energy: -107.731 bonds (distance) P-C4' energy: -109.109 flat angles C4'-P-C4' energy: -117.014 flat angles P-C4'-P energy: -82.044 tors. eta vs tors. theta energy: -151.369 Dist. restrs. and SS energy: 13.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1807.187293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.187293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.691277 (E_RNA) where: Base-Base interactions energy: -1304.021 where: short stacking energy: -510.711 Base-Backbone interact. energy: 6.011 local terms energy: -516.681072 where: bonds (distance) C4'-P energy: -96.350 bonds (distance) P-C4' energy: -104.171 flat angles C4'-P-C4' energy: -108.847 flat angles P-C4'-P energy: -69.530 tors. eta vs tors. theta energy: -137.784 Dist. restrs. and SS energy: 7.504 (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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1734.654220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.654220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.517569 (E_RNA) where: Base-Base interactions energy: -1246.151 where: short stacking energy: -517.681 Base-Backbone interact. energy: 2.995 local terms energy: -497.361825 where: bonds (distance) C4'-P energy: -77.992 bonds (distance) P-C4' energy: -102.592 flat angles C4'-P-C4' energy: -110.845 flat angles P-C4'-P energy: -71.817 tors. eta vs tors. theta energy: -134.116 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1697.265041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.265041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.415362 (E_RNA) where: Base-Base interactions energy: -1196.319 where: short stacking energy: -503.674 Base-Backbone interact. energy: -2.676 local terms energy: -507.420386 where: bonds (distance) C4'-P energy: -90.491 bonds (distance) P-C4' energy: -96.709 flat angles C4'-P-C4' energy: -116.926 flat angles P-C4'-P energy: -73.819 tors. eta vs tors. theta energy: -129.476 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1582.376937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.376937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.591667 (E_RNA) where: Base-Base interactions energy: -1136.729 where: short stacking energy: -476.971 Base-Backbone interact. energy: -2.487 local terms energy: -453.375588 where: bonds (distance) C4'-P energy: -93.402 bonds (distance) P-C4' energy: -81.742 flat angles C4'-P-C4' energy: -95.578 flat angles P-C4'-P energy: -68.343 tors. eta vs tors. theta energy: -114.311 Dist. restrs. and SS energy: 10.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1492.476332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.476332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.883696 (E_RNA) where: Base-Base interactions energy: -1078.641 where: short stacking energy: -431.061 Base-Backbone interact. energy: 0.793 local terms energy: -430.035995 where: bonds (distance) C4'-P energy: -84.196 bonds (distance) P-C4' energy: -73.392 flat angles C4'-P-C4' energy: -110.374 flat angles P-C4'-P energy: -66.463 tors. eta vs tors. theta energy: -95.610 Dist. restrs. and SS energy: 15.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2207.887400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.887400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.382114 (E_RNA) where: Base-Base interactions energy: -1563.725 where: short stacking energy: -632.391 Base-Backbone interact. energy: -2.783 local terms energy: -644.874250 where: bonds (distance) C4'-P energy: -119.981 bonds (distance) P-C4' energy: -115.255 flat angles C4'-P-C4' energy: -135.002 flat angles P-C4'-P energy: -91.107 tors. eta vs tors. theta energy: -183.529 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: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2121.473061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.473061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.702516 (E_RNA) where: Base-Base interactions energy: -1531.143 where: short stacking energy: -636.388 Base-Backbone interact. energy: -0.572 local terms energy: -593.987766 where: bonds (distance) C4'-P energy: -106.235 bonds (distance) P-C4' energy: -110.703 flat angles C4'-P-C4' energy: -130.067 flat angles P-C4'-P energy: -76.446 tors. eta vs tors. theta energy: -170.537 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2067.636357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.636357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.945416 (E_RNA) where: Base-Base interactions energy: -1472.576 where: short stacking energy: -610.280 Base-Backbone interact. energy: -2.510 local terms energy: -599.859957 where: bonds (distance) C4'-P energy: -104.472 bonds (distance) P-C4' energy: -114.688 flat angles C4'-P-C4' energy: -127.977 flat angles P-C4'-P energy: -85.386 tors. eta vs tors. theta energy: -167.338 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1969.643958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.643958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.052765 (E_RNA) where: Base-Base interactions energy: -1391.965 where: short stacking energy: -573.218 Base-Backbone interact. energy: -2.495 local terms energy: -580.592079 where: bonds (distance) C4'-P energy: -109.878 bonds (distance) P-C4' energy: -116.278 flat angles C4'-P-C4' energy: -122.408 flat angles P-C4'-P energy: -81.571 tors. eta vs tors. theta energy: -150.457 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: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1937.086909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.086909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.247771 (E_RNA) where: Base-Base interactions energy: -1416.834 where: short stacking energy: -578.929 Base-Backbone interact. energy: -2.613 local terms energy: -528.800559 where: bonds (distance) C4'-P energy: -101.396 bonds (distance) P-C4' energy: -97.765 flat angles C4'-P-C4' energy: -115.235 flat angles P-C4'-P energy: -69.757 tors. eta vs tors. theta energy: -144.648 Dist. restrs. and SS energy: 11.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1785.864119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.864119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.472723 (E_RNA) where: Base-Base interactions energy: -1263.178 where: short stacking energy: -535.243 Base-Backbone interact. energy: -1.725 local terms energy: -524.570097 where: bonds (distance) C4'-P energy: -94.313 bonds (distance) P-C4' energy: -106.028 flat angles C4'-P-C4' energy: -101.386 flat angles P-C4'-P energy: -81.068 tors. eta vs tors. theta energy: -141.774 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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1777.342220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.342220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.632162 (E_RNA) where: Base-Base interactions energy: -1287.273 where: short stacking energy: -527.813 Base-Backbone interact. energy: -3.193 local terms energy: -501.166274 where: bonds (distance) C4'-P energy: -91.576 bonds (distance) P-C4' energy: -100.164 flat angles C4'-P-C4' energy: -110.835 flat angles P-C4'-P energy: -69.291 tors. eta vs tors. theta energy: -129.301 Dist. restrs. and SS energy: 14.290 (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: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1695.005402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.005402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.779618 (E_RNA) where: Base-Base interactions energy: -1218.001 where: short stacking energy: -505.243 Base-Backbone interact. energy: -2.375 local terms energy: -481.403091 where: bonds (distance) C4'-P energy: -82.264 bonds (distance) P-C4' energy: -84.971 flat angles C4'-P-C4' energy: -102.852 flat angles P-C4'-P energy: -73.554 tors. eta vs tors. theta energy: -137.763 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1566.982336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.982336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.247643 (E_RNA) where: Base-Base interactions energy: -1107.763 where: short stacking energy: -473.848 Base-Backbone interact. energy: 1.265 local terms energy: -467.750238 where: bonds (distance) C4'-P energy: -80.922 bonds (distance) P-C4' energy: -104.771 flat angles C4'-P-C4' energy: -100.844 flat angles P-C4'-P energy: -67.880 tors. eta vs tors. theta energy: -113.334 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1475.538934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.538934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.853272 (E_RNA) where: Base-Base interactions energy: -1063.160 where: short stacking energy: -417.239 Base-Backbone interact. energy: 4.684 local terms energy: -428.377662 where: bonds (distance) C4'-P energy: -83.134 bonds (distance) P-C4' energy: -95.343 flat angles C4'-P-C4' energy: -103.201 flat angles P-C4'-P energy: -56.615 tors. eta vs tors. theta energy: -90.084 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: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2212.095547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.095547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.138328 (E_RNA) where: Base-Base interactions energy: -1597.651 where: short stacking energy: -651.755 Base-Backbone interact. energy: -3.940 local terms energy: -615.547167 where: bonds (distance) C4'-P energy: -108.675 bonds (distance) P-C4' energy: -112.709 flat angles C4'-P-C4' energy: -128.920 flat angles P-C4'-P energy: -82.687 tors. eta vs tors. theta energy: -182.558 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: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2133.072443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.072443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.139013 (E_RNA) where: Base-Base interactions energy: -1528.471 where: short stacking energy: -655.150 Base-Backbone interact. energy: -5.977 local terms energy: -601.690700 where: bonds (distance) C4'-P energy: -102.666 bonds (distance) P-C4' energy: -105.390 flat angles C4'-P-C4' energy: -121.302 flat angles P-C4'-P energy: -91.792 tors. eta vs tors. theta energy: -180.541 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2031.731772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.731772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.469989 (E_RNA) where: Base-Base interactions energy: -1463.034 where: short stacking energy: -622.440 Base-Backbone interact. energy: 2.118 local terms energy: -579.553576 where: bonds (distance) C4'-P energy: -110.431 bonds (distance) P-C4' energy: -101.202 flat angles C4'-P-C4' energy: -121.096 flat angles P-C4'-P energy: -89.362 tors. eta vs tors. theta energy: -157.462 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1998.904587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.904587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.463051 (E_RNA) where: Base-Base interactions energy: -1439.361 where: short stacking energy: -580.934 Base-Backbone interact. energy: -1.706 local terms energy: -560.396516 where: bonds (distance) C4'-P energy: -101.568 bonds (distance) P-C4' energy: -94.638 flat angles C4'-P-C4' energy: -126.314 flat angles P-C4'-P energy: -81.669 tors. eta vs tors. theta energy: -156.207 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1932.180184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.180184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.688641 (E_RNA) where: Base-Base interactions energy: -1389.676 where: short stacking energy: -558.571 Base-Backbone interact. energy: -1.428 local terms energy: -552.584483 where: bonds (distance) C4'-P energy: -94.361 bonds (distance) P-C4' energy: -109.323 flat angles C4'-P-C4' energy: -113.749 flat angles P-C4'-P energy: -76.925 tors. eta vs tors. theta energy: -158.226 Dist. restrs. and SS energy: 11.508 (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: 156 Temperature: 1.150000 Total energy: -1788.309369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.309369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.616049 (E_RNA) where: Base-Base interactions energy: -1276.150 where: short stacking energy: -553.089 Base-Backbone interact. energy: -0.716 local terms energy: -516.749816 where: bonds (distance) C4'-P energy: -87.424 bonds (distance) P-C4' energy: -102.136 flat angles C4'-P-C4' energy: -121.148 flat angles P-C4'-P energy: -58.598 tors. eta vs tors. theta energy: -147.443 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: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1766.040840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.040840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.627164 (E_RNA) where: Base-Base interactions energy: -1302.750 where: short stacking energy: -533.056 Base-Backbone interact. energy: 1.583 local terms energy: -475.460461 where: bonds (distance) C4'-P energy: -91.795 bonds (distance) P-C4' energy: -97.141 flat angles C4'-P-C4' energy: -106.059 flat angles P-C4'-P energy: -71.369 tors. eta vs tors. theta energy: -109.096 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1703.534259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.534259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.558259 (E_RNA) where: Base-Base interactions energy: -1241.482 where: short stacking energy: -534.068 Base-Backbone interact. energy: -0.659 local terms energy: -468.417181 where: bonds (distance) C4'-P energy: -67.092 bonds (distance) P-C4' energy: -86.272 flat angles C4'-P-C4' energy: -118.059 flat angles P-C4'-P energy: -69.359 tors. eta vs tors. theta energy: -127.634 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: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1544.401741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.401741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.389523 (E_RNA) where: Base-Base interactions energy: -1096.503 where: short stacking energy: -452.100 Base-Backbone interact. energy: -1.270 local terms energy: -452.616058 where: bonds (distance) C4'-P energy: -97.768 bonds (distance) P-C4' energy: -89.186 flat angles C4'-P-C4' energy: -101.361 flat angles P-C4'-P energy: -53.854 tors. eta vs tors. theta energy: -110.446 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1471.005994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.005994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.986415 (E_RNA) where: Base-Base interactions energy: -1084.945 where: short stacking energy: -426.440 Base-Backbone interact. energy: -2.850 local terms energy: -396.191683 where: bonds (distance) C4'-P energy: -80.934 bonds (distance) P-C4' energy: -68.482 flat angles C4'-P-C4' energy: -97.437 flat angles P-C4'-P energy: -57.437 tors. eta vs tors. theta energy: -91.901 Dist. restrs. and SS energy: 12.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2230.587001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.587001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.835088 (E_RNA) where: Base-Base interactions energy: -1609.312 where: short stacking energy: -677.249 Base-Backbone interact. energy: -0.770 local terms energy: -625.753234 where: bonds (distance) C4'-P energy: -115.844 bonds (distance) P-C4' energy: -115.915 flat angles C4'-P-C4' energy: -134.621 flat angles P-C4'-P energy: -80.945 tors. eta vs tors. theta energy: -178.429 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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2120.130968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.130968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.935995 (E_RNA) where: Base-Base interactions energy: -1550.534 where: short stacking energy: -639.356 Base-Backbone interact. energy: -3.073 local terms energy: -571.329022 where: bonds (distance) C4'-P energy: -93.671 bonds (distance) P-C4' energy: -96.462 flat angles C4'-P-C4' energy: -126.161 flat angles P-C4'-P energy: -78.811 tors. eta vs tors. theta energy: -176.224 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2046.913236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.913236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.215798 (E_RNA) where: Base-Base interactions energy: -1461.863 where: short stacking energy: -627.377 Base-Backbone interact. energy: 1.878 local terms energy: -593.230443 where: bonds (distance) C4'-P energy: -112.183 bonds (distance) P-C4' energy: -104.280 flat angles C4'-P-C4' energy: -126.412 flat angles P-C4'-P energy: -78.624 tors. eta vs tors. theta energy: -171.732 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1987.173205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.173205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.545080 (E_RNA) where: Base-Base interactions energy: -1430.066 where: short stacking energy: -596.154 Base-Backbone interact. energy: -1.589 local terms energy: -558.890222 where: bonds (distance) C4'-P energy: -90.412 bonds (distance) P-C4' energy: -104.495 flat angles C4'-P-C4' energy: -124.373 flat angles P-C4'-P energy: -79.628 tors. eta vs tors. theta energy: -159.983 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: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1983.972293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.972293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.305980 (E_RNA) where: Base-Base interactions energy: -1419.706 where: short stacking energy: -592.876 Base-Backbone interact. energy: -1.318 local terms energy: -571.281843 where: bonds (distance) C4'-P energy: -101.874 bonds (distance) P-C4' energy: -108.580 flat angles C4'-P-C4' energy: -124.327 flat angles P-C4'-P energy: -74.518 tors. eta vs tors. theta energy: -161.983 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1784.161177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.161177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.343973 (E_RNA) where: Base-Base interactions energy: -1272.648 where: short stacking energy: -550.830 Base-Backbone interact. energy: -1.197 local terms energy: -515.499032 where: bonds (distance) C4'-P energy: -98.135 bonds (distance) P-C4' energy: -93.491 flat angles C4'-P-C4' energy: -112.003 flat angles P-C4'-P energy: -58.374 tors. eta vs tors. theta energy: -153.495 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: 157 Temperature: 1.200000 Total energy: -1780.952643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.952643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.509754 (E_RNA) where: Base-Base interactions energy: -1302.472 where: short stacking energy: -519.375 Base-Backbone interact. energy: -1.458 local terms energy: -486.579716 where: bonds (distance) C4'-P energy: -90.250 bonds (distance) P-C4' energy: -96.690 flat angles C4'-P-C4' energy: -109.044 flat angles P-C4'-P energy: -63.195 tors. eta vs tors. theta energy: -127.402 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1711.571807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.571807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.201467 (E_RNA) where: Base-Base interactions energy: -1212.439 where: short stacking energy: -523.640 Base-Backbone interact. energy: -2.382 local terms energy: -506.381039 where: bonds (distance) C4'-P energy: -89.835 bonds (distance) P-C4' energy: -87.597 flat angles C4'-P-C4' energy: -119.166 flat angles P-C4'-P energy: -67.558 tors. eta vs tors. theta energy: -142.225 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1589.479504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.479504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.098236 (E_RNA) where: Base-Base interactions energy: -1111.941 where: short stacking energy: -461.789 Base-Backbone interact. energy: 3.273 local terms energy: -488.429366 where: bonds (distance) C4'-P energy: -107.716 bonds (distance) P-C4' energy: -99.429 flat angles C4'-P-C4' energy: -99.128 flat angles P-C4'-P energy: -63.831 tors. eta vs tors. theta energy: -118.325 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1515.400269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.400269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.387094 (E_RNA) where: Base-Base interactions energy: -1095.568 where: short stacking energy: -436.667 Base-Backbone interact. energy: 3.700 local terms energy: -432.519130 where: bonds (distance) C4'-P energy: -92.290 bonds (distance) P-C4' energy: -98.047 flat angles C4'-P-C4' energy: -88.272 flat angles P-C4'-P energy: -59.766 tors. eta vs tors. theta energy: -94.145 Dist. restrs. and SS energy: 8.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2206.685804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.685804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.613130 (E_RNA) where: Base-Base interactions energy: -1595.249 where: short stacking energy: -663.935 Base-Backbone interact. energy: -1.795 local terms energy: -614.569437 where: bonds (distance) C4'-P energy: -111.905 bonds (distance) P-C4' energy: -103.428 flat angles C4'-P-C4' energy: -130.939 flat angles P-C4'-P energy: -82.180 tors. eta vs tors. theta energy: -186.118 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2109.533901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.533901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.709463 (E_RNA) where: Base-Base interactions energy: -1503.482 where: short stacking energy: -626.814 Base-Backbone interact. energy: -3.735 local terms energy: -608.492492 where: bonds (distance) C4'-P energy: -105.313 bonds (distance) P-C4' energy: -108.885 flat angles C4'-P-C4' energy: -130.848 flat angles P-C4'-P energy: -87.961 tors. eta vs tors. theta energy: -175.485 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2026.033593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.033593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.676819 (E_RNA) where: Base-Base interactions energy: -1447.005 where: short stacking energy: -610.079 Base-Backbone interact. energy: -2.765 local terms energy: -580.906893 where: bonds (distance) C4'-P energy: -102.733 bonds (distance) P-C4' energy: -120.783 flat angles C4'-P-C4' energy: -116.307 flat angles P-C4'-P energy: -86.822 tors. eta vs tors. theta energy: -154.262 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1980.319872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.319872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.945875 (E_RNA) where: Base-Base interactions energy: -1402.061 where: short stacking energy: -559.798 Base-Backbone interact. energy: -1.578 local terms energy: -582.307141 where: bonds (distance) C4'-P energy: -116.169 bonds (distance) P-C4' energy: -108.550 flat angles C4'-P-C4' energy: -118.359 flat angles P-C4'-P energy: -89.170 tors. eta vs tors. theta energy: -150.060 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: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1949.017462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.017462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.734327 (E_RNA) where: Base-Base interactions energy: -1420.601 where: short stacking energy: -589.059 Base-Backbone interact. energy: 1.922 local terms energy: -538.055744 where: bonds (distance) C4'-P energy: -96.324 bonds (distance) P-C4' energy: -91.204 flat angles C4'-P-C4' energy: -112.002 flat angles P-C4'-P energy: -82.325 tors. eta vs tors. theta energy: -156.200 Dist. restrs. and SS energy: 7.717 (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: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1800.046303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.046303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.640607 (E_RNA) where: Base-Base interactions energy: -1320.754 where: short stacking energy: -542.658 Base-Backbone interact. energy: 4.720 local terms energy: -487.606765 where: bonds (distance) C4'-P energy: -91.750 bonds (distance) P-C4' energy: -79.238 flat angles C4'-P-C4' energy: -109.404 flat angles P-C4'-P energy: -61.864 tors. eta vs tors. theta energy: -145.349 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1745.906571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.906571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.333156 (E_RNA) where: Base-Base interactions energy: -1264.678 where: short stacking energy: -512.908 Base-Backbone interact. energy: 3.467 local terms energy: -493.122419 where: bonds (distance) C4'-P energy: -98.988 bonds (distance) P-C4' energy: -98.976 flat angles C4'-P-C4' energy: -98.159 flat angles P-C4'-P energy: -74.984 tors. eta vs tors. theta energy: -122.016 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1701.254741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.254741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.100096 (E_RNA) where: Base-Base interactions energy: -1251.425 where: short stacking energy: -519.309 Base-Backbone interact. energy: -1.555 local terms energy: -453.119785 where: bonds (distance) C4'-P energy: -89.412 bonds (distance) P-C4' energy: -87.984 flat angles C4'-P-C4' energy: -104.503 flat angles P-C4'-P energy: -56.259 tors. eta vs tors. theta energy: -114.962 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: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1585.992527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.992527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.891791 (E_RNA) where: Base-Base interactions energy: -1125.969 where: short stacking energy: -475.464 Base-Backbone interact. energy: -2.334 local terms energy: -463.588525 where: bonds (distance) C4'-P energy: -92.042 bonds (distance) P-C4' energy: -98.556 flat angles C4'-P-C4' energy: -97.887 flat angles P-C4'-P energy: -65.963 tors. eta vs tors. theta energy: -109.140 Dist. restrs. and SS energy: 5.899 (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: 158 Temperature: 1.350000 Total energy: -1517.979452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.979452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.744500 (E_RNA) where: Base-Base interactions energy: -1074.940 where: short stacking energy: -460.640 Base-Backbone interact. energy: -2.198 local terms energy: -450.606541 where: bonds (distance) C4'-P energy: -89.502 bonds (distance) P-C4' energy: -99.979 flat angles C4'-P-C4' energy: -110.843 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -103.882 Dist. restrs. and SS energy: 9.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2190.129105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.129105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.399795 (E_RNA) where: Base-Base interactions energy: -1586.197 where: short stacking energy: -657.029 Base-Backbone interact. energy: -2.859 local terms energy: -605.344032 where: bonds (distance) C4'-P energy: -115.827 bonds (distance) P-C4' energy: -115.430 flat angles C4'-P-C4' energy: -129.241 flat angles P-C4'-P energy: -77.721 tors. eta vs tors. theta energy: -167.125 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: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2114.283740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.283740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.052449 (E_RNA) where: Base-Base interactions energy: -1534.124 where: short stacking energy: -644.168 Base-Backbone interact. energy: 5.413 local terms energy: -591.342117 where: bonds (distance) C4'-P energy: -105.687 bonds (distance) P-C4' energy: -101.420 flat angles C4'-P-C4' energy: -120.655 flat angles P-C4'-P energy: -93.613 tors. eta vs tors. theta energy: -169.968 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2026.947971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.947971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.175174 (E_RNA) where: Base-Base interactions energy: -1479.355 where: short stacking energy: -620.924 Base-Backbone interact. energy: 0.742 local terms energy: -553.561845 where: bonds (distance) C4'-P energy: -96.206 bonds (distance) P-C4' energy: -99.864 flat angles C4'-P-C4' energy: -120.671 flat angles P-C4'-P energy: -68.458 tors. eta vs tors. theta energy: -168.364 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1969.593764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.593764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.233131 (E_RNA) where: Base-Base interactions energy: -1451.529 where: short stacking energy: -614.692 Base-Backbone interact. energy: 0.936 local terms energy: -530.640323 where: bonds (distance) C4'-P energy: -93.736 bonds (distance) P-C4' energy: -82.702 flat angles C4'-P-C4' energy: -125.167 flat angles P-C4'-P energy: -71.470 tors. eta vs tors. theta energy: -157.565 Dist. restrs. and SS energy: 11.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1930.702218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.702218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.186829 (E_RNA) where: Base-Base interactions energy: -1373.458 where: short stacking energy: -569.154 Base-Backbone interact. energy: -2.827 local terms energy: -560.901281 where: bonds (distance) C4'-P energy: -93.984 bonds (distance) P-C4' energy: -100.740 flat angles C4'-P-C4' energy: -126.171 flat angles P-C4'-P energy: -81.905 tors. eta vs tors. theta energy: -158.102 Dist. restrs. and SS energy: 6.485 (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: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1812.110963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.110963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.106269 (E_RNA) where: Base-Base interactions energy: -1311.023 where: short stacking energy: -534.130 Base-Backbone interact. energy: 1.105 local terms energy: -516.188356 where: bonds (distance) C4'-P energy: -95.179 bonds (distance) P-C4' energy: -103.608 flat angles C4'-P-C4' energy: -115.798 flat angles P-C4'-P energy: -80.491 tors. eta vs tors. theta energy: -121.113 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1754.796767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.796767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.248938 (E_RNA) where: Base-Base interactions energy: -1263.623 where: short stacking energy: -515.289 Base-Backbone interact. energy: -4.537 local terms energy: -489.089221 where: bonds (distance) C4'-P energy: -82.323 bonds (distance) P-C4' energy: -95.910 flat angles C4'-P-C4' energy: -107.817 flat angles P-C4'-P energy: -72.171 tors. eta vs tors. theta energy: -130.868 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1638.503858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.503858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.872106 (E_RNA) where: Base-Base interactions energy: -1159.358 where: short stacking energy: -473.570 Base-Backbone interact. energy: -1.799 local terms energy: -485.715575 where: bonds (distance) C4'-P energy: -94.811 bonds (distance) P-C4' energy: -93.175 flat angles C4'-P-C4' energy: -106.710 flat angles P-C4'-P energy: -67.048 tors. eta vs tors. theta energy: -123.973 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: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1526.062880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.062880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.044214 (E_RNA) where: Base-Base interactions energy: -1116.448 where: short stacking energy: -470.486 Base-Backbone interact. energy: -4.805 local terms energy: -417.790822 where: bonds (distance) C4'-P energy: -76.300 bonds (distance) P-C4' energy: -85.186 flat angles C4'-P-C4' energy: -104.706 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -104.359 Dist. restrs. and SS energy: 12.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1489.493316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.493316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.575078 (E_RNA) where: Base-Base interactions energy: -1054.714 where: short stacking energy: -432.541 Base-Backbone interact. energy: 0.127 local terms energy: -449.988607 where: bonds (distance) C4'-P energy: -81.407 bonds (distance) P-C4' energy: -96.735 flat angles C4'-P-C4' energy: -97.268 flat angles P-C4'-P energy: -73.856 tors. eta vs tors. theta energy: -100.722 Dist. restrs. and SS energy: 15.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2211.415227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.415227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.610741 (E_RNA) where: Base-Base interactions energy: -1574.275 where: short stacking energy: -651.992 Base-Backbone interact. energy: -2.401 local terms energy: -637.935203 where: bonds (distance) C4'-P energy: -116.874 bonds (distance) P-C4' energy: -121.759 flat angles C4'-P-C4' energy: -131.255 flat angles P-C4'-P energy: -87.329 tors. eta vs tors. theta energy: -180.718 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: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2127.695090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.695090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.930638 (E_RNA) where: Base-Base interactions energy: -1526.015 where: short stacking energy: -625.350 Base-Backbone interact. energy: -2.274 local terms energy: -605.641459 where: bonds (distance) C4'-P energy: -109.507 bonds (distance) P-C4' energy: -118.059 flat angles C4'-P-C4' energy: -127.374 flat angles P-C4'-P energy: -86.034 tors. eta vs tors. theta energy: -164.668 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2034.685794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.685794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.195681 (E_RNA) where: Base-Base interactions energy: -1448.657 where: short stacking energy: -587.543 Base-Backbone interact. energy: -1.908 local terms energy: -588.631223 where: bonds (distance) C4'-P energy: -108.630 bonds (distance) P-C4' energy: -115.029 flat angles C4'-P-C4' energy: -121.767 flat angles P-C4'-P energy: -77.727 tors. eta vs tors. theta energy: -165.478 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2001.269011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.269011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.281997 (E_RNA) where: Base-Base interactions energy: -1450.104 where: short stacking energy: -608.047 Base-Backbone interact. energy: -2.857 local terms energy: -558.321294 where: bonds (distance) C4'-P energy: -98.536 bonds (distance) P-C4' energy: -107.208 flat angles C4'-P-C4' energy: -111.585 flat angles P-C4'-P energy: -79.684 tors. eta vs tors. theta energy: -161.308 Dist. restrs. and SS energy: 10.013 (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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1963.414254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.414254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.374243 (E_RNA) where: Base-Base interactions energy: -1424.954 where: short stacking energy: -588.269 Base-Backbone interact. energy: -3.150 local terms energy: -539.270146 where: bonds (distance) C4'-P energy: -96.053 bonds (distance) P-C4' energy: -91.851 flat angles C4'-P-C4' energy: -114.722 flat angles P-C4'-P energy: -81.144 tors. eta vs tors. theta energy: -155.501 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1818.560981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.560981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.587801 (E_RNA) where: Base-Base interactions energy: -1319.138 where: short stacking energy: -532.123 Base-Backbone interact. energy: -0.623 local terms energy: -519.826636 where: bonds (distance) C4'-P energy: -83.674 bonds (distance) P-C4' energy: -116.448 flat angles C4'-P-C4' energy: -110.203 flat angles P-C4'-P energy: -79.075 tors. eta vs tors. theta energy: -130.426 Dist. restrs. and SS energy: 21.027 (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: 160 Temperature: 1.200000 Total energy: -1758.422302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.422302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.519690 (E_RNA) where: Base-Base interactions energy: -1269.418 where: short stacking energy: -508.681 Base-Backbone interact. energy: 0.125 local terms energy: -494.226437 where: bonds (distance) C4'-P energy: -99.084 bonds (distance) P-C4' energy: -83.697 flat angles C4'-P-C4' energy: -114.740 flat angles P-C4'-P energy: -59.762 tors. eta vs tors. theta energy: -136.944 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: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1683.773584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.773584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.125309 (E_RNA) where: Base-Base interactions energy: -1201.193 where: short stacking energy: -486.052 Base-Backbone interact. energy: -3.634 local terms energy: -487.298939 where: bonds (distance) C4'-P energy: -80.583 bonds (distance) P-C4' energy: -88.224 flat angles C4'-P-C4' energy: -108.131 flat angles P-C4'-P energy: -81.668 tors. eta vs tors. theta energy: -128.692 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1523.401133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.401133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.984944 (E_RNA) where: Base-Base interactions energy: -1078.788 where: short stacking energy: -441.938 Base-Backbone interact. energy: -1.971 local terms energy: -450.225797 where: bonds (distance) C4'-P energy: -101.981 bonds (distance) P-C4' energy: -85.266 flat angles C4'-P-C4' energy: -108.697 flat angles P-C4'-P energy: -62.471 tors. eta vs tors. theta energy: -91.810 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1495.290644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.290644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.511893 (E_RNA) where: Base-Base interactions energy: -1049.545 where: short stacking energy: -440.955 Base-Backbone interact. energy: -0.822 local terms energy: -451.144746 where: bonds (distance) C4'-P energy: -88.701 bonds (distance) P-C4' energy: -96.400 flat angles C4'-P-C4' energy: -105.434 flat angles P-C4'-P energy: -66.623 tors. eta vs tors. theta energy: -93.987 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2202.385276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.385276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.097207 (E_RNA) where: Base-Base interactions energy: -1572.711 where: short stacking energy: -654.709 Base-Backbone interact. energy: -2.519 local terms energy: -631.867899 where: bonds (distance) C4'-P energy: -115.547 bonds (distance) P-C4' energy: -115.504 flat angles C4'-P-C4' energy: -130.862 flat angles P-C4'-P energy: -93.543 tors. eta vs tors. theta energy: -176.412 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2103.858798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.858798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.610849 (E_RNA) where: Base-Base interactions energy: -1519.852 where: short stacking energy: -638.752 Base-Backbone interact. energy: -3.336 local terms energy: -584.423281 where: bonds (distance) C4'-P energy: -104.384 bonds (distance) P-C4' energy: -112.534 flat angles C4'-P-C4' energy: -115.667 flat angles P-C4'-P energy: -79.257 tors. eta vs tors. theta energy: -172.581 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: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2025.656229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.656229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.890878 (E_RNA) where: Base-Base interactions energy: -1449.425 where: short stacking energy: -596.885 Base-Backbone interact. energy: 1.355 local terms energy: -583.820489 where: bonds (distance) C4'-P energy: -101.385 bonds (distance) P-C4' energy: -113.588 flat angles C4'-P-C4' energy: -129.826 flat angles P-C4'-P energy: -80.466 tors. eta vs tors. theta energy: -158.555 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: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1946.072647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.072647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.434598 (E_RNA) where: Base-Base interactions energy: -1387.307 where: short stacking energy: -580.578 Base-Backbone interact. energy: -1.563 local terms energy: -564.564528 where: bonds (distance) C4'-P energy: -91.457 bonds (distance) P-C4' energy: -110.973 flat angles C4'-P-C4' energy: -119.561 flat angles P-C4'-P energy: -85.968 tors. eta vs tors. theta energy: -156.606 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1964.324501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.324501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.118917 (E_RNA) where: Base-Base interactions energy: -1419.543 where: short stacking energy: -586.429 Base-Backbone interact. energy: -1.871 local terms energy: -547.704626 where: bonds (distance) C4'-P energy: -93.666 bonds (distance) P-C4' energy: -111.211 flat angles C4'-P-C4' energy: -115.412 flat angles P-C4'-P energy: -76.456 tors. eta vs tors. theta energy: -150.961 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: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1809.767847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.767847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.564300 (E_RNA) where: Base-Base interactions energy: -1302.796 where: short stacking energy: -557.892 Base-Backbone interact. energy: -2.514 local terms energy: -509.253725 where: bonds (distance) C4'-P energy: -91.626 bonds (distance) P-C4' energy: -93.844 flat angles C4'-P-C4' energy: -122.073 flat angles P-C4'-P energy: -72.559 tors. eta vs tors. theta energy: -129.151 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1725.068824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.068824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.452851 (E_RNA) where: Base-Base interactions energy: -1265.514 where: short stacking energy: -516.819 Base-Backbone interact. energy: -3.693 local terms energy: -468.245624 where: bonds (distance) C4'-P energy: -98.505 bonds (distance) P-C4' energy: -73.775 flat angles C4'-P-C4' energy: -108.794 flat angles P-C4'-P energy: -63.054 tors. eta vs tors. theta energy: -124.117 Dist. restrs. and SS energy: 12.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1646.995214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.995214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.036106 (E_RNA) where: Base-Base interactions energy: -1204.577 where: short stacking energy: -486.544 Base-Backbone interact. energy: 1.534 local terms energy: -453.993171 where: bonds (distance) C4'-P energy: -77.321 bonds (distance) P-C4' energy: -89.147 flat angles C4'-P-C4' energy: -101.796 flat angles P-C4'-P energy: -63.002 tors. eta vs tors. theta energy: -122.727 Dist. restrs. and SS energy: 10.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1568.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.924220 (E_RNA) where: Base-Base interactions energy: -1137.260 where: short stacking energy: -459.256 Base-Backbone interact. energy: 1.624 local terms energy: -442.287590 where: bonds (distance) C4'-P energy: -90.002 bonds (distance) P-C4' energy: -84.022 flat angles C4'-P-C4' energy: -99.819 flat angles P-C4'-P energy: -67.833 tors. eta vs tors. theta energy: -100.611 Dist. restrs. and SS energy: 9.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1504.820074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.820074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.489221 (E_RNA) where: Base-Base interactions energy: -1068.006 where: short stacking energy: -455.680 Base-Backbone interact. energy: -0.350 local terms energy: -446.132538 where: bonds (distance) C4'-P energy: -93.953 bonds (distance) P-C4' energy: -96.297 flat angles C4'-P-C4' energy: -87.772 flat angles P-C4'-P energy: -55.424 tors. eta vs tors. theta energy: -112.686 Dist. restrs. and SS energy: 9.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2165.911972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.911972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.043658 (E_RNA) where: Base-Base interactions energy: -1575.786 where: short stacking energy: -631.499 Base-Backbone interact. energy: -3.504 local terms energy: -590.753993 where: bonds (distance) C4'-P energy: -111.834 bonds (distance) P-C4' energy: -110.144 flat angles C4'-P-C4' energy: -124.137 flat angles P-C4'-P energy: -74.416 tors. eta vs tors. theta energy: -170.223 Dist. restrs. and SS energy: 4.132 (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: 162 Temperature: 0.950000 Total energy: -2181.833638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.833638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.523941 (E_RNA) where: Base-Base interactions energy: -1560.559 where: short stacking energy: -645.982 Base-Backbone interact. energy: -3.687 local terms energy: -620.277089 where: bonds (distance) C4'-P energy: -114.888 bonds (distance) P-C4' energy: -107.909 flat angles C4'-P-C4' energy: -132.472 flat angles P-C4'-P energy: -85.764 tors. eta vs tors. theta energy: -179.245 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2042.689753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.689753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.859523 (E_RNA) where: Base-Base interactions energy: -1469.430 where: short stacking energy: -600.943 Base-Backbone interact. energy: 1.571 local terms energy: -580.000565 where: bonds (distance) C4'-P energy: -100.914 bonds (distance) P-C4' energy: -104.575 flat angles C4'-P-C4' energy: -126.602 flat angles P-C4'-P energy: -90.147 tors. eta vs tors. theta energy: -157.763 Dist. restrs. and SS energy: 5.170 (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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1986.385472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.385472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.941689 (E_RNA) where: Base-Base interactions energy: -1431.286 where: short stacking energy: -562.343 Base-Backbone interact. energy: -0.331 local terms energy: -562.325169 where: bonds (distance) C4'-P energy: -101.359 bonds (distance) P-C4' energy: -100.512 flat angles C4'-P-C4' energy: -109.822 flat angles P-C4'-P energy: -87.028 tors. eta vs tors. theta energy: -163.604 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1947.587035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.587035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.191739 (E_RNA) where: Base-Base interactions energy: -1409.248 where: short stacking energy: -575.834 Base-Backbone interact. energy: -2.157 local terms energy: -539.787326 where: bonds (distance) C4'-P energy: -88.738 bonds (distance) P-C4' energy: -93.206 flat angles C4'-P-C4' energy: -121.106 flat angles P-C4'-P energy: -79.001 tors. eta vs tors. theta energy: -157.737 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1820.451402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.451402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.543279 (E_RNA) where: Base-Base interactions energy: -1333.710 where: short stacking energy: -565.419 Base-Backbone interact. energy: -0.470 local terms energy: -492.362977 where: bonds (distance) C4'-P energy: -80.446 bonds (distance) P-C4' energy: -98.676 flat angles C4'-P-C4' energy: -104.636 flat angles P-C4'-P energy: -69.563 tors. eta vs tors. theta energy: -139.042 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: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1729.782004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.782004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.114992 (E_RNA) where: Base-Base interactions energy: -1237.256 where: short stacking energy: -511.596 Base-Backbone interact. energy: -1.319 local terms energy: -500.540170 where: bonds (distance) C4'-P energy: -92.977 bonds (distance) P-C4' energy: -111.737 flat angles C4'-P-C4' energy: -106.291 flat angles P-C4'-P energy: -58.085 tors. eta vs tors. theta energy: -131.449 Dist. restrs. and SS energy: 9.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1657.498148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.498148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.368352 (E_RNA) where: Base-Base interactions energy: -1180.072 where: short stacking energy: -481.775 Base-Backbone interact. energy: -1.076 local terms energy: -484.220338 where: bonds (distance) C4'-P energy: -80.702 bonds (distance) P-C4' energy: -100.321 flat angles C4'-P-C4' energy: -113.664 flat angles P-C4'-P energy: -62.324 tors. eta vs tors. theta energy: -127.209 Dist. restrs. and SS energy: 7.870 (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: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1531.818336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.818336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.270503 (E_RNA) where: Base-Base interactions energy: -1079.969 where: short stacking energy: -467.266 Base-Backbone interact. energy: -1.731 local terms energy: -465.570059 where: bonds (distance) C4'-P energy: -95.169 bonds (distance) P-C4' energy: -88.815 flat angles C4'-P-C4' energy: -97.634 flat angles P-C4'-P energy: -68.352 tors. eta vs tors. theta energy: -115.601 Dist. restrs. and SS energy: 15.452 (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: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1525.815499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.815499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.883572 (E_RNA) where: Base-Base interactions energy: -1094.307 where: short stacking energy: -432.970 Base-Backbone interact. energy: -1.067 local terms energy: -437.509265 where: bonds (distance) C4'-P energy: -100.286 bonds (distance) P-C4' energy: -83.699 flat angles C4'-P-C4' energy: -87.603 flat angles P-C4'-P energy: -55.629 tors. eta vs tors. theta energy: -110.291 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: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2152.304252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.304252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.291938 (E_RNA) where: Base-Base interactions energy: -1562.883 where: short stacking energy: -641.315 Base-Backbone interact. energy: 0.091 local terms energy: -595.499863 where: bonds (distance) C4'-P energy: -106.539 bonds (distance) P-C4' energy: -110.820 flat angles C4'-P-C4' energy: -116.822 flat angles P-C4'-P energy: -93.284 tors. eta vs tors. theta energy: -168.034 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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2175.129021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.129021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.127795 (E_RNA) where: Base-Base interactions energy: -1561.968 where: short stacking energy: -649.529 Base-Backbone interact. energy: -0.680 local terms energy: -615.479860 where: bonds (distance) C4'-P energy: -112.324 bonds (distance) P-C4' energy: -130.574 flat angles C4'-P-C4' energy: -122.626 flat angles P-C4'-P energy: -73.785 tors. eta vs tors. theta energy: -176.172 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2010.435863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.435863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.229319 (E_RNA) where: Base-Base interactions energy: -1462.827 where: short stacking energy: -596.447 Base-Backbone interact. energy: 1.916 local terms energy: -561.318835 where: bonds (distance) C4'-P energy: -93.319 bonds (distance) P-C4' energy: -101.221 flat angles C4'-P-C4' energy: -125.393 flat angles P-C4'-P energy: -84.422 tors. eta vs tors. theta energy: -156.965 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: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1949.496850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.496850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.318118 (E_RNA) where: Base-Base interactions energy: -1406.178 where: short stacking energy: -596.275 Base-Backbone interact. energy: -2.109 local terms energy: -546.031269 where: bonds (distance) C4'-P energy: -87.825 bonds (distance) P-C4' energy: -96.915 flat angles C4'-P-C4' energy: -109.633 flat angles P-C4'-P energy: -86.132 tors. eta vs tors. theta energy: -165.526 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: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1906.711401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.711401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.662646 (E_RNA) where: Base-Base interactions energy: -1381.417 where: short stacking energy: -585.506 Base-Backbone interact. energy: -0.158 local terms energy: -541.087793 where: bonds (distance) C4'-P energy: -103.941 bonds (distance) P-C4' energy: -102.047 flat angles C4'-P-C4' energy: -113.415 flat angles P-C4'-P energy: -61.975 tors. eta vs tors. theta energy: -159.711 Dist. restrs. and SS energy: 15.951 (S_DIST_RNA) chem. 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: -1802.803363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.803363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.409108 (E_RNA) where: Base-Base interactions energy: -1311.207 where: short stacking energy: -531.763 Base-Backbone interact. energy: -5.420 local terms energy: -497.782103 where: bonds (distance) C4'-P energy: -96.767 bonds (distance) P-C4' energy: -102.216 flat angles C4'-P-C4' energy: -107.057 flat angles P-C4'-P energy: -67.999 tors. eta vs tors. theta energy: -123.743 Dist. restrs. and SS energy: 11.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1767.286848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.286848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.901154 (E_RNA) where: Base-Base interactions energy: -1260.945 where: short stacking energy: -517.226 Base-Backbone interact. energy: -2.068 local terms energy: -506.887800 where: bonds (distance) C4'-P energy: -98.304 bonds (distance) P-C4' energy: -86.780 flat angles C4'-P-C4' energy: -106.925 flat angles P-C4'-P energy: -84.778 tors. eta vs tors. theta energy: -130.101 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1685.058925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.058925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.647326 (E_RNA) where: Base-Base interactions energy: -1228.427 where: short stacking energy: -500.066 Base-Backbone interact. energy: -1.635 local terms energy: -465.585462 where: bonds (distance) C4'-P energy: -71.729 bonds (distance) P-C4' energy: -89.116 flat angles C4'-P-C4' energy: -105.026 flat angles P-C4'-P energy: -64.962 tors. eta vs tors. theta energy: -134.752 Dist. restrs. and SS energy: 10.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1549.703101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.703101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.804435 (E_RNA) where: Base-Base interactions energy: -1090.797 where: short stacking energy: -468.810 Base-Backbone interact. energy: -1.543 local terms energy: -470.465076 where: bonds (distance) C4'-P energy: -96.512 bonds (distance) P-C4' energy: -89.019 flat angles C4'-P-C4' energy: -104.022 flat angles P-C4'-P energy: -55.447 tors. eta vs tors. theta energy: -125.465 Dist. restrs. and SS energy: 13.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1522.860434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.860434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.751475 (E_RNA) where: Base-Base interactions energy: -1119.444 where: short stacking energy: -471.923 Base-Backbone interact. energy: 6.184 local terms energy: -425.491145 where: bonds (distance) C4'-P energy: -77.319 bonds (distance) P-C4' energy: -83.889 flat angles C4'-P-C4' energy: -91.075 flat angles P-C4'-P energy: -61.774 tors. eta vs tors. theta energy: -111.434 Dist. restrs. and SS energy: 15.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2212.250203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.250203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.484215 (E_RNA) where: Base-Base interactions energy: -1597.786 where: short stacking energy: -668.443 Base-Backbone interact. energy: -0.779 local terms energy: -617.918467 where: bonds (distance) C4'-P energy: -110.813 bonds (distance) P-C4' energy: -116.684 flat angles C4'-P-C4' energy: -125.780 flat angles P-C4'-P energy: -87.242 tors. eta vs tors. theta energy: -177.400 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2117.537895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.537895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.088093 (E_RNA) where: Base-Base interactions energy: -1533.569 where: short stacking energy: -632.720 Base-Backbone interact. energy: 1.110 local terms energy: -590.629012 where: bonds (distance) C4'-P energy: -102.986 bonds (distance) P-C4' energy: -120.118 flat angles C4'-P-C4' energy: -121.134 flat angles P-C4'-P energy: -81.807 tors. eta vs tors. theta energy: -164.584 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: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2046.640390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.640390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.594057 (E_RNA) where: Base-Base interactions energy: -1455.227 where: short stacking energy: -597.865 Base-Backbone interact. energy: -2.799 local terms energy: -594.567484 where: bonds (distance) C4'-P energy: -109.972 bonds (distance) P-C4' energy: -115.573 flat angles C4'-P-C4' energy: -121.918 flat angles P-C4'-P energy: -82.738 tors. eta vs tors. theta energy: -164.367 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1992.473869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.473869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.098642 (E_RNA) where: Base-Base interactions energy: -1423.890 where: short stacking energy: -592.635 Base-Backbone interact. energy: -0.690 local terms energy: -577.518613 where: bonds (distance) C4'-P energy: -104.384 bonds (distance) P-C4' energy: -119.178 flat angles C4'-P-C4' energy: -124.784 flat angles P-C4'-P energy: -86.331 tors. eta vs tors. theta energy: -142.841 Dist. restrs. and SS energy: 9.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1921.138812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.138812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.323099 (E_RNA) where: Base-Base interactions energy: -1385.895 where: short stacking energy: -575.816 Base-Backbone interact. energy: -2.431 local terms energy: -543.997383 where: bonds (distance) C4'-P energy: -87.425 bonds (distance) P-C4' energy: -108.672 flat angles C4'-P-C4' energy: -113.954 flat angles P-C4'-P energy: -67.041 tors. eta vs tors. theta energy: -166.905 Dist. restrs. and SS energy: 11.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1789.691915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.691915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.701826 (E_RNA) where: Base-Base interactions energy: -1268.985 where: short stacking energy: -501.070 Base-Backbone interact. energy: -0.778 local terms energy: -528.938464 where: bonds (distance) C4'-P energy: -104.081 bonds (distance) P-C4' energy: -112.537 flat angles C4'-P-C4' energy: -110.287 flat angles P-C4'-P energy: -84.033 tors. eta vs tors. theta energy: -118.000 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1726.086766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.086766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.205042 (E_RNA) where: Base-Base interactions energy: -1250.935 where: short stacking energy: -530.231 Base-Backbone interact. energy: -0.035 local terms energy: -480.235107 where: bonds (distance) C4'-P energy: -72.663 bonds (distance) P-C4' energy: -103.413 flat angles C4'-P-C4' energy: -98.590 flat angles P-C4'-P energy: -61.905 tors. eta vs tors. theta energy: -143.664 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1687.916826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.916826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.126013 (E_RNA) where: Base-Base interactions energy: -1193.105 where: short stacking energy: -477.992 Base-Backbone interact. energy: -3.287 local terms energy: -501.733802 where: bonds (distance) C4'-P energy: -89.669 bonds (distance) P-C4' energy: -99.894 flat angles C4'-P-C4' energy: -118.291 flat angles P-C4'-P energy: -66.435 tors. eta vs tors. theta energy: -127.445 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: 164 Temperature: 1.300000 Total energy: -1514.047360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.047360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.807955 (E_RNA) where: Base-Base interactions energy: -1091.999 where: short stacking energy: -428.041 Base-Backbone interact. energy: -2.520 local terms energy: -430.289615 where: bonds (distance) C4'-P energy: -73.694 bonds (distance) P-C4' energy: -82.838 flat angles C4'-P-C4' energy: -98.299 flat angles P-C4'-P energy: -69.532 tors. eta vs tors. theta energy: -105.927 Dist. restrs. and SS energy: 10.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1507.502080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.502080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.505962 (E_RNA) where: Base-Base interactions energy: -1076.174 where: short stacking energy: -457.746 Base-Backbone interact. energy: -0.504 local terms energy: -442.827650 where: bonds (distance) C4'-P energy: -82.633 bonds (distance) P-C4' energy: -89.365 flat angles C4'-P-C4' energy: -104.593 flat angles P-C4'-P energy: -55.573 tors. eta vs tors. theta energy: -110.664 Dist. restrs. and SS energy: 12.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2224.370987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.370987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.087917 (E_RNA) where: Base-Base interactions energy: -1586.768 where: short stacking energy: -658.782 Base-Backbone interact. energy: -1.797 local terms energy: -638.522766 where: bonds (distance) C4'-P energy: -113.758 bonds (distance) P-C4' energy: -121.660 flat angles C4'-P-C4' energy: -131.126 flat angles P-C4'-P energy: -87.186 tors. eta vs tors. theta energy: -184.794 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2118.801979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.801979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.635329 (E_RNA) where: Base-Base interactions energy: -1528.553 where: short stacking energy: -626.177 Base-Backbone interact. energy: -2.562 local terms energy: -594.520714 where: bonds (distance) C4'-P energy: -110.380 bonds (distance) P-C4' energy: -108.976 flat angles C4'-P-C4' energy: -121.106 flat angles P-C4'-P energy: -82.932 tors. eta vs tors. theta energy: -171.128 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2061.068234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.068234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.891927 (E_RNA) where: Base-Base interactions energy: -1475.281 where: short stacking energy: -634.215 Base-Backbone interact. energy: -1.087 local terms energy: -589.524364 where: bonds (distance) C4'-P energy: -105.405 bonds (distance) P-C4' energy: -109.075 flat angles C4'-P-C4' energy: -117.694 flat angles P-C4'-P energy: -84.099 tors. eta vs tors. theta energy: -173.251 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1953.429326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.429326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.796803 (E_RNA) where: Base-Base interactions energy: -1408.402 where: short stacking energy: -581.645 Base-Backbone interact. energy: -3.986 local terms energy: -555.408691 where: bonds (distance) C4'-P energy: -111.796 bonds (distance) P-C4' energy: -109.067 flat angles C4'-P-C4' energy: -117.009 flat angles P-C4'-P energy: -68.771 tors. eta vs tors. theta energy: -148.766 Dist. restrs. and SS energy: 14.367 (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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1914.464630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.464630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.978784 (E_RNA) where: Base-Base interactions energy: -1367.763 where: short stacking energy: -587.138 Base-Backbone interact. energy: -0.949 local terms energy: -560.266357 where: bonds (distance) C4'-P energy: -89.973 bonds (distance) P-C4' energy: -105.227 flat angles C4'-P-C4' energy: -121.712 flat angles P-C4'-P energy: -78.711 tors. eta vs tors. theta energy: -164.645 Dist. restrs. and SS energy: 14.514 (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: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1833.926485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.926485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.546329 (E_RNA) where: Base-Base interactions energy: -1350.034 where: short stacking energy: -539.608 Base-Backbone interact. energy: -2.243 local terms energy: -492.269369 where: bonds (distance) C4'-P energy: -88.911 bonds (distance) P-C4' energy: -94.251 flat angles C4'-P-C4' energy: -110.322 flat angles P-C4'-P energy: -72.746 tors. eta vs tors. theta energy: -126.040 Dist. restrs. and SS energy: 10.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1754.370331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.370331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.452481 (E_RNA) where: Base-Base interactions energy: -1282.030 where: short stacking energy: -499.740 Base-Backbone interact. energy: -1.297 local terms energy: -477.125875 where: bonds (distance) C4'-P energy: -92.552 bonds (distance) P-C4' energy: -95.934 flat angles C4'-P-C4' energy: -96.961 flat angles P-C4'-P energy: -68.781 tors. eta vs tors. theta energy: -122.898 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: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1680.864494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.864494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.282090 (E_RNA) where: Base-Base interactions energy: -1194.609 where: short stacking energy: -505.881 Base-Backbone interact. energy: -1.815 local terms energy: -491.857931 where: bonds (distance) C4'-P energy: -88.387 bonds (distance) P-C4' energy: -84.373 flat angles C4'-P-C4' energy: -116.107 flat angles P-C4'-P energy: -67.283 tors. eta vs tors. theta energy: -135.708 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: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1500.309545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.309545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.094576 (E_RNA) where: Base-Base interactions energy: -1064.444 where: short stacking energy: -437.931 Base-Backbone interact. energy: -3.798 local terms energy: -444.852072 where: bonds (distance) C4'-P energy: -92.928 bonds (distance) P-C4' energy: -90.537 flat angles C4'-P-C4' energy: -103.165 flat angles P-C4'-P energy: -55.771 tors. eta vs tors. theta energy: -102.451 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: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1485.790208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.790208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.993163 (E_RNA) where: Base-Base interactions energy: -1071.071 where: short stacking energy: -451.561 Base-Backbone interact. energy: -2.482 local terms energy: -431.440138 where: bonds (distance) C4'-P energy: -96.238 bonds (distance) P-C4' energy: -94.171 flat angles C4'-P-C4' energy: -88.676 flat angles P-C4'-P energy: -51.364 tors. eta vs tors. theta energy: -100.991 Dist. restrs. and SS energy: 19.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2202.461111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.461111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.456880 (E_RNA) where: Base-Base interactions energy: -1587.642 where: short stacking energy: -651.377 Base-Backbone interact. energy: -1.399 local terms energy: -617.416257 where: bonds (distance) C4'-P energy: -108.045 bonds (distance) P-C4' energy: -114.523 flat angles C4'-P-C4' energy: -130.176 flat angles P-C4'-P energy: -84.241 tors. eta vs tors. theta energy: -180.432 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: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2134.735519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.735519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.236016 (E_RNA) where: Base-Base interactions energy: -1521.884 where: short stacking energy: -632.505 Base-Backbone interact. energy: -3.766 local terms energy: -614.586466 where: bonds (distance) C4'-P energy: -106.746 bonds (distance) P-C4' energy: -117.651 flat angles C4'-P-C4' energy: -133.996 flat angles P-C4'-P energy: -88.713 tors. eta vs tors. theta energy: -167.481 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2015.742076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.742076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.640108 (E_RNA) where: Base-Base interactions energy: -1435.288 where: short stacking energy: -596.810 Base-Backbone interact. energy: -0.754 local terms energy: -585.598302 where: bonds (distance) C4'-P energy: -118.313 bonds (distance) P-C4' energy: -108.617 flat angles C4'-P-C4' energy: -114.031 flat angles P-C4'-P energy: -80.370 tors. eta vs tors. theta energy: -164.267 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: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1988.702509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.702509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.530045 (E_RNA) where: Base-Base interactions energy: -1413.419 where: short stacking energy: -585.194 Base-Backbone interact. energy: -3.328 local terms energy: -578.782531 where: bonds (distance) C4'-P energy: -111.136 bonds (distance) P-C4' energy: -104.425 flat angles C4'-P-C4' energy: -120.995 flat angles P-C4'-P energy: -89.016 tors. eta vs tors. theta energy: -153.211 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1921.285569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.285569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.145856 (E_RNA) where: Base-Base interactions energy: -1375.776 where: short stacking energy: -571.955 Base-Backbone interact. energy: 1.296 local terms energy: -561.666311 where: bonds (distance) C4'-P energy: -88.979 bonds (distance) P-C4' energy: -105.195 flat angles C4'-P-C4' energy: -125.025 flat angles P-C4'-P energy: -90.683 tors. eta vs tors. theta energy: -151.785 Dist. restrs. and SS energy: 14.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1795.602408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.602408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.429030 (E_RNA) where: Base-Base interactions energy: -1303.287 where: short stacking energy: -514.692 Base-Backbone interact. energy: 0.546 local terms energy: -508.688461 where: bonds (distance) C4'-P energy: -89.640 bonds (distance) P-C4' energy: -100.885 flat angles C4'-P-C4' energy: -105.245 flat angles P-C4'-P energy: -84.545 tors. eta vs tors. theta energy: -128.374 Dist. restrs. and SS energy: 15.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1765.922393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.922393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.941667 (E_RNA) where: Base-Base interactions energy: -1286.870 where: short stacking energy: -556.493 Base-Backbone interact. energy: -1.468 local terms energy: -481.603658 where: bonds (distance) C4'-P energy: -68.787 bonds (distance) P-C4' energy: -80.431 flat angles C4'-P-C4' energy: -101.564 flat angles P-C4'-P energy: -71.671 tors. eta vs tors. theta energy: -159.150 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1697.671030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.671030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.781578 (E_RNA) where: Base-Base interactions energy: -1217.309 where: short stacking energy: -499.199 Base-Backbone interact. energy: -2.703 local terms energy: -486.769457 where: bonds (distance) C4'-P energy: -77.379 bonds (distance) P-C4' energy: -101.344 flat angles C4'-P-C4' energy: -112.433 flat angles P-C4'-P energy: -63.618 tors. eta vs tors. theta energy: -131.994 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1560.952499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.952499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.637961 (E_RNA) where: Base-Base interactions energy: -1112.316 where: short stacking energy: -459.509 Base-Backbone interact. energy: 3.459 local terms energy: -459.781606 where: bonds (distance) C4'-P energy: -78.838 bonds (distance) P-C4' energy: -99.372 flat angles C4'-P-C4' energy: -108.470 flat angles P-C4'-P energy: -68.057 tors. eta vs tors. theta energy: -105.045 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1489.305633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.305633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.501293 (E_RNA) where: Base-Base interactions energy: -1058.255 where: short stacking energy: -429.138 Base-Backbone interact. energy: -2.668 local terms energy: -438.577795 where: bonds (distance) C4'-P energy: -91.599 bonds (distance) P-C4' energy: -77.740 flat angles C4'-P-C4' energy: -106.958 flat angles P-C4'-P energy: -69.303 tors. eta vs tors. theta energy: -92.979 Dist. restrs. and SS energy: 10.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2211.534840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.534840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.343640 (E_RNA) where: Base-Base interactions energy: -1619.253 where: short stacking energy: -683.760 Base-Backbone interact. energy: -1.024 local terms energy: -595.066511 where: bonds (distance) C4'-P energy: -84.804 bonds (distance) P-C4' energy: -114.589 flat angles C4'-P-C4' energy: -130.402 flat angles P-C4'-P energy: -81.234 tors. eta vs tors. theta energy: -184.038 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2131.866075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.866075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.116185 (E_RNA) where: Base-Base interactions energy: -1533.901 where: short stacking energy: -609.488 Base-Backbone interact. energy: -0.736 local terms energy: -599.478547 where: bonds (distance) C4'-P energy: -109.802 bonds (distance) P-C4' energy: -104.590 flat angles C4'-P-C4' energy: -122.903 flat angles P-C4'-P energy: -88.654 tors. eta vs tors. theta energy: -173.530 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2035.985026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.985026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.913381 (E_RNA) where: Base-Base interactions energy: -1456.195 where: short stacking energy: -604.391 Base-Backbone interact. energy: -1.681 local terms energy: -582.037125 where: bonds (distance) C4'-P energy: -102.266 bonds (distance) P-C4' energy: -103.999 flat angles C4'-P-C4' energy: -129.432 flat angles P-C4'-P energy: -86.705 tors. eta vs tors. theta energy: -159.635 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1977.299852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.299852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.286762 (E_RNA) where: Base-Base interactions energy: -1420.647 where: short stacking energy: -589.001 Base-Backbone interact. energy: -2.412 local terms energy: -561.227872 where: bonds (distance) C4'-P energy: -100.332 bonds (distance) P-C4' energy: -111.641 flat angles C4'-P-C4' energy: -116.430 flat angles P-C4'-P energy: -81.132 tors. eta vs tors. theta energy: -151.694 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1944.371528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.371528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.042598 (E_RNA) where: Base-Base interactions energy: -1419.596 where: short stacking energy: -572.967 Base-Backbone interact. energy: -3.394 local terms energy: -534.053005 where: bonds (distance) C4'-P energy: -96.007 bonds (distance) P-C4' energy: -89.381 flat angles C4'-P-C4' energy: -120.686 flat angles P-C4'-P energy: -71.896 tors. eta vs tors. theta energy: -156.082 Dist. restrs. and SS energy: 12.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1815.584199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.584199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.408952 (E_RNA) where: Base-Base interactions energy: -1323.007 where: short stacking energy: -549.252 Base-Backbone interact. energy: 2.832 local terms energy: -500.234205 where: bonds (distance) C4'-P energy: -102.722 bonds (distance) P-C4' energy: -94.180 flat angles C4'-P-C4' energy: -88.665 flat angles P-C4'-P energy: -72.872 tors. eta vs tors. theta energy: -141.795 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1786.765854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.765854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.464527 (E_RNA) where: Base-Base interactions energy: -1308.452 where: short stacking energy: -554.793 Base-Backbone interact. energy: -0.322 local terms energy: -487.691115 where: bonds (distance) C4'-P energy: -71.887 bonds (distance) P-C4' energy: -99.950 flat angles C4'-P-C4' energy: -105.589 flat angles P-C4'-P energy: -63.383 tors. eta vs tors. theta energy: -146.882 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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1687.551032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.551032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.852150 (E_RNA) where: Base-Base interactions energy: -1214.361 where: short stacking energy: -514.828 Base-Backbone interact. energy: -3.287 local terms energy: -478.204034 where: bonds (distance) C4'-P energy: -91.446 bonds (distance) P-C4' energy: -98.556 flat angles C4'-P-C4' energy: -105.998 flat angles P-C4'-P energy: -54.073 tors. eta vs tors. theta energy: -128.130 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: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1511.842371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.842371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.449601 (E_RNA) where: Base-Base interactions energy: -1072.190 where: short stacking energy: -455.305 Base-Backbone interact. energy: 2.434 local terms energy: -451.694199 where: bonds (distance) C4'-P energy: -95.680 bonds (distance) P-C4' energy: -93.007 flat angles C4'-P-C4' energy: -101.154 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -107.680 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1476.425935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.425935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.225547 (E_RNA) where: Base-Base interactions energy: -1066.469 where: short stacking energy: -451.805 Base-Backbone interact. energy: -0.630 local terms energy: -417.126492 where: bonds (distance) C4'-P energy: -82.943 bonds (distance) P-C4' energy: -78.392 flat angles C4'-P-C4' energy: -101.764 flat angles P-C4'-P energy: -56.365 tors. eta vs tors. theta energy: -97.663 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2203.190582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.190582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.225855 (E_RNA) where: Base-Base interactions energy: -1578.748 where: short stacking energy: -648.067 Base-Backbone interact. energy: -2.147 local terms energy: -626.331277 where: bonds (distance) C4'-P energy: -107.853 bonds (distance) P-C4' energy: -117.785 flat angles C4'-P-C4' energy: -130.706 flat angles P-C4'-P energy: -89.437 tors. eta vs tors. theta energy: -180.550 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2135.162600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.162600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.348622 (E_RNA) where: Base-Base interactions energy: -1537.450 where: short stacking energy: -620.871 Base-Backbone interact. energy: 1.876 local terms energy: -602.774660 where: bonds (distance) C4'-P energy: -104.406 bonds (distance) P-C4' energy: -110.719 flat angles C4'-P-C4' energy: -122.807 flat angles P-C4'-P energy: -88.651 tors. eta vs tors. theta energy: -176.192 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2015.806931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.806931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.064121 (E_RNA) where: Base-Base interactions energy: -1437.853 where: short stacking energy: -594.325 Base-Backbone interact. energy: -2.116 local terms energy: -581.094922 where: bonds (distance) C4'-P energy: -106.797 bonds (distance) P-C4' energy: -107.768 flat angles C4'-P-C4' energy: -126.144 flat angles P-C4'-P energy: -84.380 tors. eta vs tors. theta energy: -156.006 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1980.557458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.557458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.965741 (E_RNA) where: Base-Base interactions energy: -1440.052 where: short stacking energy: -610.948 Base-Backbone interact. energy: -3.615 local terms energy: -552.298352 where: bonds (distance) C4'-P energy: -89.612 bonds (distance) P-C4' energy: -102.297 flat angles C4'-P-C4' energy: -128.003 flat angles P-C4'-P energy: -81.733 tors. eta vs tors. theta energy: -150.653 Dist. restrs. and SS energy: 15.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1945.574009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.574009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.102496 (E_RNA) where: Base-Base interactions energy: -1409.721 where: short stacking energy: -583.837 Base-Backbone interact. energy: 2.225 local terms energy: -560.606147 where: bonds (distance) C4'-P energy: -101.921 bonds (distance) P-C4' energy: -95.934 flat angles C4'-P-C4' energy: -122.759 flat angles P-C4'-P energy: -80.609 tors. eta vs tors. theta energy: -159.383 Dist. restrs. and SS energy: 22.528 (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: 168 Temperature: 1.150000 Total energy: -1808.452620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.452620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.213314 (E_RNA) where: Base-Base interactions energy: -1293.771 where: short stacking energy: -545.707 Base-Backbone interact. energy: -1.245 local terms energy: -516.197500 where: bonds (distance) C4'-P energy: -73.792 bonds (distance) P-C4' energy: -107.350 flat angles C4'-P-C4' energy: -116.749 flat angles P-C4'-P energy: -73.439 tors. eta vs tors. theta energy: -144.867 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1773.303533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.303533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.205801 (E_RNA) where: Base-Base interactions energy: -1278.541 where: short stacking energy: -524.816 Base-Backbone interact. energy: -1.434 local terms energy: -501.230790 where: bonds (distance) C4'-P energy: -89.539 bonds (distance) P-C4' energy: -92.759 flat angles C4'-P-C4' energy: -112.775 flat angles P-C4'-P energy: -65.956 tors. eta vs tors. theta energy: -140.201 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: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1668.568289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.568289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.682792 (E_RNA) where: Base-Base interactions energy: -1221.490 where: short stacking energy: -518.773 Base-Backbone interact. energy: -0.036 local terms energy: -460.156611 where: bonds (distance) C4'-P energy: -74.980 bonds (distance) P-C4' energy: -76.388 flat angles C4'-P-C4' energy: -123.190 flat angles P-C4'-P energy: -54.604 tors. eta vs tors. theta energy: -130.995 Dist. restrs. and SS energy: 13.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1505.656926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.656926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.613139 (E_RNA) where: Base-Base interactions energy: -1076.751 where: short stacking energy: -424.694 Base-Backbone interact. energy: -0.539 local terms energy: -434.323665 where: bonds (distance) C4'-P energy: -84.617 bonds (distance) P-C4' energy: -91.081 flat angles C4'-P-C4' energy: -112.855 flat angles P-C4'-P energy: -45.671 tors. eta vs tors. theta energy: -100.100 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1507.007759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.007759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.127528 (E_RNA) where: Base-Base interactions energy: -1088.324 where: short stacking energy: -448.346 Base-Backbone interact. energy: 1.704 local terms energy: -427.506903 where: bonds (distance) C4'-P energy: -77.419 bonds (distance) P-C4' energy: -85.663 flat angles C4'-P-C4' energy: -93.928 flat angles P-C4'-P energy: -75.711 tors. eta vs tors. theta energy: -94.786 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: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2186.550516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.550516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.946426 (E_RNA) where: Base-Base interactions energy: -1560.718 where: short stacking energy: -658.759 Base-Backbone interact. energy: 1.457 local terms energy: -631.685237 where: bonds (distance) C4'-P energy: -112.003 bonds (distance) P-C4' energy: -112.412 flat angles C4'-P-C4' energy: -137.600 flat angles P-C4'-P energy: -95.079 tors. eta vs tors. theta energy: -174.591 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2119.862080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.862080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.657133 (E_RNA) where: Base-Base interactions energy: -1512.604 where: short stacking energy: -636.444 Base-Backbone interact. energy: -0.527 local terms energy: -613.526030 where: bonds (distance) C4'-P energy: -107.101 bonds (distance) P-C4' energy: -124.375 flat angles C4'-P-C4' energy: -127.581 flat angles P-C4'-P energy: -85.089 tors. eta vs tors. theta energy: -169.380 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: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2062.793186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.793186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.579768 (E_RNA) where: Base-Base interactions energy: -1458.100 where: short stacking energy: -606.643 Base-Backbone interact. energy: -1.732 local terms energy: -608.746955 where: bonds (distance) C4'-P energy: -105.972 bonds (distance) P-C4' energy: -110.175 flat angles C4'-P-C4' energy: -124.973 flat angles P-C4'-P energy: -99.131 tors. eta vs tors. theta energy: -168.495 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2010.339439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.339439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.298358 (E_RNA) where: Base-Base interactions energy: -1452.128 where: short stacking energy: -586.904 Base-Backbone interact. energy: -2.821 local terms energy: -567.349776 where: bonds (distance) C4'-P energy: -112.798 bonds (distance) P-C4' energy: -105.477 flat angles C4'-P-C4' energy: -118.594 flat angles P-C4'-P energy: -66.752 tors. eta vs tors. theta energy: -163.729 Dist. restrs. and SS energy: 11.959 (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: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1950.096766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.096766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.772995 (E_RNA) where: Base-Base interactions energy: -1406.267 where: short stacking energy: -572.441 Base-Backbone interact. energy: 0.588 local terms energy: -554.093268 where: bonds (distance) C4'-P energy: -102.043 bonds (distance) P-C4' energy: -98.697 flat angles C4'-P-C4' energy: -125.341 flat angles P-C4'-P energy: -73.001 tors. eta vs tors. theta energy: -155.011 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1834.358462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.358462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.395491 (E_RNA) where: Base-Base interactions energy: -1305.088 where: short stacking energy: -539.397 Base-Backbone interact. energy: -4.946 local terms energy: -528.360781 where: bonds (distance) C4'-P energy: -91.562 bonds (distance) P-C4' energy: -107.118 flat angles C4'-P-C4' energy: -111.984 flat angles P-C4'-P energy: -77.410 tors. eta vs tors. theta energy: -140.287 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1778.770058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.770058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.900866 (E_RNA) where: Base-Base interactions energy: -1285.564 where: short stacking energy: -517.081 Base-Backbone interact. energy: 2.483 local terms energy: -501.819179 where: bonds (distance) C4'-P energy: -101.049 bonds (distance) P-C4' energy: -93.824 flat angles C4'-P-C4' energy: -108.793 flat angles P-C4'-P energy: -72.150 tors. eta vs tors. theta energy: -126.003 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: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1699.174269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.174269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.523425 (E_RNA) where: Base-Base interactions energy: -1217.161 where: short stacking energy: -509.373 Base-Backbone interact. energy: -0.253 local terms energy: -490.108943 where: bonds (distance) C4'-P energy: -91.253 bonds (distance) P-C4' energy: -93.104 flat angles C4'-P-C4' energy: -99.379 flat angles P-C4'-P energy: -75.244 tors. eta vs tors. theta energy: -131.130 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: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1516.467201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.467201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.405234 (E_RNA) where: Base-Base interactions energy: -1112.725 where: short stacking energy: -444.991 Base-Backbone interact. energy: -0.453 local terms energy: -412.227842 where: bonds (distance) C4'-P energy: -68.974 bonds (distance) P-C4' energy: -93.442 flat angles C4'-P-C4' energy: -99.849 flat angles P-C4'-P energy: -60.314 tors. eta vs tors. theta energy: -89.648 Dist. restrs. and SS energy: 8.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1508.760358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.760358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.206995 (E_RNA) where: Base-Base interactions energy: -1098.173 where: short stacking energy: -463.320 Base-Backbone interact. energy: -1.453 local terms energy: -425.580790 where: bonds (distance) C4'-P energy: -86.072 bonds (distance) P-C4' energy: -101.279 flat angles C4'-P-C4' energy: -94.730 flat angles P-C4'-P energy: -50.247 tors. eta vs tors. theta energy: -93.253 Dist. restrs. and SS energy: 16.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2194.674856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.674856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.735718 (E_RNA) where: Base-Base interactions energy: -1590.496 where: short stacking energy: -640.731 Base-Backbone interact. energy: -3.401 local terms energy: -605.838626 where: bonds (distance) C4'-P energy: -106.321 bonds (distance) P-C4' energy: -121.094 flat angles C4'-P-C4' energy: -124.978 flat angles P-C4'-P energy: -84.253 tors. eta vs tors. theta energy: -169.193 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2120.397553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.397553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.027088 (E_RNA) where: Base-Base interactions energy: -1516.015 where: short stacking energy: -642.820 Base-Backbone interact. energy: 0.258 local terms energy: -613.269930 where: bonds (distance) C4'-P energy: -107.517 bonds (distance) P-C4' energy: -103.435 flat angles C4'-P-C4' energy: -131.631 flat angles P-C4'-P energy: -92.781 tors. eta vs tors. theta energy: -177.905 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2062.494603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.494603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.398156 (E_RNA) where: Base-Base interactions energy: -1489.475 where: short stacking energy: -616.072 Base-Backbone interact. energy: -1.893 local terms energy: -574.029593 where: bonds (distance) C4'-P energy: -98.000 bonds (distance) P-C4' energy: -116.364 flat angles C4'-P-C4' energy: -120.195 flat angles P-C4'-P energy: -72.666 tors. eta vs tors. theta energy: -166.805 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2027.339833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.339833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.700007 (E_RNA) where: Base-Base interactions energy: -1459.386 where: short stacking energy: -625.809 Base-Backbone interact. energy: -2.046 local terms energy: -578.267816 where: bonds (distance) C4'-P energy: -110.606 bonds (distance) P-C4' energy: -96.869 flat angles C4'-P-C4' energy: -135.475 flat angles P-C4'-P energy: -71.615 tors. eta vs tors. theta energy: -163.703 Dist. restrs. and SS energy: 12.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1922.109176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.109176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.869396 (E_RNA) where: Base-Base interactions energy: -1386.008 where: short stacking energy: -564.221 Base-Backbone interact. energy: 4.599 local terms energy: -550.460290 where: bonds (distance) C4'-P energy: -105.507 bonds (distance) P-C4' energy: -100.778 flat angles C4'-P-C4' energy: -122.418 flat angles P-C4'-P energy: -75.245 tors. eta vs tors. theta energy: -146.513 Dist. restrs. and SS energy: 9.760 (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: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1795.648241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.648241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.663760 (E_RNA) where: Base-Base interactions energy: -1302.731 where: short stacking energy: -553.489 Base-Backbone interact. energy: -4.119 local terms energy: -494.813579 where: bonds (distance) C4'-P energy: -86.870 bonds (distance) P-C4' energy: -103.190 flat angles C4'-P-C4' energy: -104.691 flat angles P-C4'-P energy: -59.869 tors. eta vs tors. theta energy: -140.193 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: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1738.086221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.086221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.332654 (E_RNA) where: Base-Base interactions energy: -1228.887 where: short stacking energy: -508.535 Base-Backbone interact. energy: -1.324 local terms energy: -517.122127 where: bonds (distance) C4'-P energy: -95.617 bonds (distance) P-C4' energy: -109.576 flat angles C4'-P-C4' energy: -119.971 flat angles P-C4'-P energy: -67.419 tors. eta vs tors. theta energy: -124.540 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: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1698.080075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.080075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.226392 (E_RNA) where: Base-Base interactions energy: -1201.119 where: short stacking energy: -528.711 Base-Backbone interact. energy: -2.908 local terms energy: -502.199358 where: bonds (distance) C4'-P energy: -97.043 bonds (distance) P-C4' energy: -86.765 flat angles C4'-P-C4' energy: -106.172 flat angles P-C4'-P energy: -71.298 tors. eta vs tors. theta energy: -140.922 Dist. restrs. and SS energy: 8.146 (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: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1507.015895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.015895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.837008 (E_RNA) where: Base-Base interactions energy: -1069.735 where: short stacking energy: -427.936 Base-Backbone interact. energy: -1.984 local terms energy: -443.118582 where: bonds (distance) C4'-P energy: -85.935 bonds (distance) P-C4' energy: -99.019 flat angles C4'-P-C4' energy: -98.402 flat angles P-C4'-P energy: -69.629 tors. eta vs tors. theta energy: -90.134 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1512.374989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.374989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.737318 (E_RNA) where: Base-Base interactions energy: -1077.453 where: short stacking energy: -461.926 Base-Backbone interact. energy: -1.700 local terms energy: -440.584412 where: bonds (distance) C4'-P energy: -92.219 bonds (distance) P-C4' energy: -82.463 flat angles C4'-P-C4' energy: -95.000 flat angles P-C4'-P energy: -63.007 tors. eta vs tors. theta energy: -107.896 Dist. restrs. and SS energy: 7.362 (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: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2183.108666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.108666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.613055 (E_RNA) where: Base-Base interactions energy: -1558.149 where: short stacking energy: -668.649 Base-Backbone interact. energy: 0.556 local terms energy: -629.020110 where: bonds (distance) C4'-P energy: -122.443 bonds (distance) P-C4' energy: -101.412 flat angles C4'-P-C4' energy: -127.163 flat angles P-C4'-P energy: -91.771 tors. eta vs tors. theta energy: -186.231 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2110.668150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.668150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.030497 (E_RNA) where: Base-Base interactions energy: -1539.129 where: short stacking energy: -620.719 Base-Backbone interact. energy: 2.729 local terms energy: -579.630094 where: bonds (distance) C4'-P energy: -102.374 bonds (distance) P-C4' energy: -105.189 flat angles C4'-P-C4' energy: -118.566 flat angles P-C4'-P energy: -90.004 tors. eta vs tors. theta energy: -163.497 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2071.447783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.447783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.642282 (E_RNA) where: Base-Base interactions energy: -1480.995 where: short stacking energy: -610.035 Base-Backbone interact. energy: -3.255 local terms energy: -592.392427 where: bonds (distance) C4'-P energy: -111.307 bonds (distance) P-C4' energy: -102.924 flat angles C4'-P-C4' energy: -124.091 flat angles P-C4'-P energy: -91.533 tors. eta vs tors. theta energy: -162.537 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2001.519797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.519797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.832745 (E_RNA) where: Base-Base interactions energy: -1456.067 where: short stacking energy: -588.859 Base-Backbone interact. energy: -1.567 local terms energy: -557.199061 where: bonds (distance) C4'-P energy: -95.126 bonds (distance) P-C4' energy: -104.626 flat angles C4'-P-C4' energy: -125.210 flat angles P-C4'-P energy: -68.481 tors. eta vs tors. theta energy: -163.757 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1931.823653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.823653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.833402 (E_RNA) where: Base-Base interactions energy: -1402.986 where: short stacking energy: -591.425 Base-Backbone interact. energy: -3.996 local terms energy: -536.851614 where: bonds (distance) C4'-P energy: -95.132 bonds (distance) P-C4' energy: -101.135 flat angles C4'-P-C4' energy: -125.409 flat angles P-C4'-P energy: -62.713 tors. eta vs tors. theta energy: -152.462 Dist. restrs. and SS energy: 12.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1812.433825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.433825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.865027 (E_RNA) where: Base-Base interactions energy: -1305.959 where: short stacking energy: -543.911 Base-Backbone interact. energy: -2.504 local terms energy: -507.401601 where: bonds (distance) C4'-P energy: -73.030 bonds (distance) P-C4' energy: -101.126 flat angles C4'-P-C4' energy: -109.960 flat angles P-C4'-P energy: -78.999 tors. eta vs tors. theta energy: -144.287 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1718.385772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.385772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.205409 (E_RNA) where: Base-Base interactions energy: -1233.381 where: short stacking energy: -495.985 Base-Backbone interact. energy: -4.145 local terms energy: -488.679126 where: bonds (distance) C4'-P energy: -86.516 bonds (distance) P-C4' energy: -93.320 flat angles C4'-P-C4' energy: -109.614 flat angles P-C4'-P energy: -68.700 tors. eta vs tors. theta energy: -130.530 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1625.411250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.411250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.818144 (E_RNA) where: Base-Base interactions energy: -1193.967 where: short stacking energy: -481.658 Base-Backbone interact. energy: 1.433 local terms energy: -443.284675 where: bonds (distance) C4'-P energy: -74.379 bonds (distance) P-C4' energy: -86.142 flat angles C4'-P-C4' energy: -87.426 flat angles P-C4'-P energy: -74.925 tors. eta vs tors. theta energy: -120.412 Dist. restrs. and SS energy: 10.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1558.704677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.704677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.295388 (E_RNA) where: Base-Base interactions energy: -1107.751 where: short stacking energy: -461.917 Base-Backbone interact. energy: -2.174 local terms energy: -457.370159 where: bonds (distance) C4'-P energy: -100.949 bonds (distance) P-C4' energy: -85.518 flat angles C4'-P-C4' energy: -97.184 flat angles P-C4'-P energy: -71.632 tors. eta vs tors. theta energy: -102.087 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1519.387337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.387337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.702224 (E_RNA) where: Base-Base interactions energy: -1087.541 where: short stacking energy: -433.112 Base-Backbone interact. energy: -0.757 local terms energy: -440.403672 where: bonds (distance) C4'-P energy: -78.590 bonds (distance) P-C4' energy: -81.827 flat angles C4'-P-C4' energy: -110.106 flat angles P-C4'-P energy: -66.429 tors. eta vs tors. theta energy: -103.451 Dist. restrs. and SS energy: 9.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2217.226742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.226742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.797894 (E_RNA) where: Base-Base interactions energy: -1585.995 where: short stacking energy: -659.899 Base-Backbone interact. energy: -2.180 local terms energy: -632.623174 where: bonds (distance) C4'-P energy: -117.070 bonds (distance) P-C4' energy: -113.033 flat angles C4'-P-C4' energy: -131.273 flat angles P-C4'-P energy: -88.866 tors. eta vs tors. theta energy: -182.381 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2095.112466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.112466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.289444 (E_RNA) where: Base-Base interactions energy: -1522.205 where: short stacking energy: -620.075 Base-Backbone interact. energy: -3.648 local terms energy: -575.436343 where: bonds (distance) C4'-P energy: -92.401 bonds (distance) P-C4' energy: -111.294 flat angles C4'-P-C4' energy: -132.253 flat angles P-C4'-P energy: -75.171 tors. eta vs tors. theta energy: -164.318 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2069.665309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.665309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.707282 (E_RNA) where: Base-Base interactions energy: -1480.639 where: short stacking energy: -614.664 Base-Backbone interact. energy: -1.126 local terms energy: -591.942374 where: bonds (distance) C4'-P energy: -109.641 bonds (distance) P-C4' energy: -106.111 flat angles C4'-P-C4' energy: -118.242 flat angles P-C4'-P energy: -90.397 tors. eta vs tors. theta energy: -167.551 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1997.553482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.553482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.456077 (E_RNA) where: Base-Base interactions energy: -1441.422 where: short stacking energy: -613.213 Base-Backbone interact. energy: -0.651 local terms energy: -569.383325 where: bonds (distance) C4'-P energy: -99.571 bonds (distance) P-C4' energy: -92.642 flat angles C4'-P-C4' energy: -133.637 flat angles P-C4'-P energy: -78.904 tors. eta vs tors. theta energy: -164.630 Dist. restrs. and SS energy: 13.903 (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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1941.877898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.877898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.281775 (E_RNA) where: Base-Base interactions energy: -1394.675 where: short stacking energy: -567.008 Base-Backbone interact. energy: -2.057 local terms energy: -555.550089 where: bonds (distance) C4'-P energy: -96.179 bonds (distance) P-C4' energy: -102.069 flat angles C4'-P-C4' energy: -115.607 flat angles P-C4'-P energy: -79.942 tors. eta vs tors. theta energy: -161.753 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: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1827.939601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.939601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.015768 (E_RNA) where: Base-Base interactions energy: -1321.891 where: short stacking energy: -549.018 Base-Backbone interact. energy: -2.106 local terms energy: -509.018745 where: bonds (distance) C4'-P energy: -92.093 bonds (distance) P-C4' energy: -74.897 flat angles C4'-P-C4' energy: -109.340 flat angles P-C4'-P energy: -67.531 tors. eta vs tors. theta energy: -165.158 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1674.900411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.900411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.535481 (E_RNA) where: Base-Base interactions energy: -1195.656 where: short stacking energy: -475.933 Base-Backbone interact. energy: -2.252 local terms energy: -486.627930 where: bonds (distance) C4'-P energy: -95.577 bonds (distance) P-C4' energy: -112.305 flat angles C4'-P-C4' energy: -93.331 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -129.601 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1707.064083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.064083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.380149 (E_RNA) where: Base-Base interactions energy: -1234.520 where: short stacking energy: -483.295 Base-Backbone interact. energy: 2.047 local terms energy: -482.906605 where: bonds (distance) C4'-P energy: -104.647 bonds (distance) P-C4' energy: -78.492 flat angles C4'-P-C4' energy: -116.505 flat angles P-C4'-P energy: -61.184 tors. eta vs tors. theta energy: -122.079 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1502.690624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.690624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.807238 (E_RNA) where: Base-Base interactions energy: -1080.490 where: short stacking energy: -452.292 Base-Backbone interact. energy: 3.924 local terms energy: -441.240560 where: bonds (distance) C4'-P energy: -70.745 bonds (distance) P-C4' energy: -102.926 flat angles C4'-P-C4' energy: -93.686 flat angles P-C4'-P energy: -64.302 tors. eta vs tors. theta energy: -109.582 Dist. restrs. and SS energy: 15.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1516.419848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.419848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.696293 (E_RNA) where: Base-Base interactions energy: -1069.694 where: short stacking energy: -417.431 Base-Backbone interact. energy: 0.111 local terms energy: -453.113628 where: bonds (distance) C4'-P energy: -80.183 bonds (distance) P-C4' energy: -89.255 flat angles C4'-P-C4' energy: -115.254 flat angles P-C4'-P energy: -60.896 tors. eta vs tors. theta energy: -107.526 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2209.365489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.365489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.327875 (E_RNA) where: Base-Base interactions energy: -1576.840 where: short stacking energy: -668.333 Base-Backbone interact. energy: -1.925 local terms energy: -635.563628 where: bonds (distance) C4'-P energy: -113.529 bonds (distance) P-C4' energy: -110.006 flat angles C4'-P-C4' energy: -130.764 flat angles P-C4'-P energy: -96.061 tors. eta vs tors. theta energy: -185.204 Dist. restrs. and SS energy: 4.962 (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: 173 Temperature: 0.950000 Total energy: -2123.769007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.769007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.552587 (E_RNA) where: Base-Base interactions energy: -1528.203 where: short stacking energy: -638.212 Base-Backbone interact. energy: 2.329 local terms energy: -602.678125 where: bonds (distance) C4'-P energy: -113.412 bonds (distance) P-C4' energy: -98.144 flat angles C4'-P-C4' energy: -126.010 flat angles P-C4'-P energy: -89.325 tors. eta vs tors. theta energy: -175.788 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2068.078357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.078357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.133730 (E_RNA) where: Base-Base interactions energy: -1493.978 where: short stacking energy: -602.376 Base-Backbone interact. energy: -1.490 local terms energy: -577.665685 where: bonds (distance) C4'-P energy: -98.850 bonds (distance) P-C4' energy: -111.060 flat angles C4'-P-C4' energy: -130.574 flat angles P-C4'-P energy: -75.781 tors. eta vs tors. theta energy: -161.400 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2010.964095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.964095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.400282 (E_RNA) where: Base-Base interactions energy: -1459.944 where: short stacking energy: -589.541 Base-Backbone interact. energy: -1.898 local terms energy: -560.558405 where: bonds (distance) C4'-P energy: -97.157 bonds (distance) P-C4' energy: -103.163 flat angles C4'-P-C4' energy: -121.042 flat angles P-C4'-P energy: -82.249 tors. eta vs tors. theta energy: -156.947 Dist. restrs. and SS energy: 11.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1924.196054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.196054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.602278 (E_RNA) where: Base-Base interactions energy: -1394.180 where: short stacking energy: -561.492 Base-Backbone interact. energy: 0.438 local terms energy: -537.860561 where: bonds (distance) C4'-P energy: -89.897 bonds (distance) P-C4' energy: -107.372 flat angles C4'-P-C4' energy: -106.576 flat angles P-C4'-P energy: -76.565 tors. eta vs tors. theta energy: -157.450 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1906.386201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.386201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.840273 (E_RNA) where: Base-Base interactions energy: -1388.474 where: short stacking energy: -558.908 Base-Backbone interact. energy: -0.267 local terms energy: -524.099394 where: bonds (distance) C4'-P energy: -86.861 bonds (distance) P-C4' energy: -88.657 flat angles C4'-P-C4' energy: -117.422 flat angles P-C4'-P energy: -82.189 tors. eta vs tors. theta energy: -148.970 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1691.063680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.063680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.154553 (E_RNA) where: Base-Base interactions energy: -1207.062 where: short stacking energy: -524.035 Base-Backbone interact. energy: 4.483 local terms energy: -499.575847 where: bonds (distance) C4'-P energy: -86.001 bonds (distance) P-C4' energy: -89.722 flat angles C4'-P-C4' energy: -118.895 flat angles P-C4'-P energy: -73.982 tors. eta vs tors. theta energy: -130.976 Dist. restrs. and SS energy: 11.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1749.780015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.780015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.052054 (E_RNA) where: Base-Base interactions energy: -1285.133 where: short stacking energy: -504.986 Base-Backbone interact. energy: 8.639 local terms energy: -483.557790 where: bonds (distance) C4'-P energy: -83.523 bonds (distance) P-C4' energy: -96.381 flat angles C4'-P-C4' energy: -97.419 flat angles P-C4'-P energy: -84.044 tors. eta vs tors. theta energy: -122.190 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: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1538.873559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.873559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.090085 (E_RNA) where: Base-Base interactions energy: -1096.234 where: short stacking energy: -454.664 Base-Backbone interact. energy: -1.371 local terms energy: -454.485088 where: bonds (distance) C4'-P energy: -87.454 bonds (distance) P-C4' energy: -109.710 flat angles C4'-P-C4' energy: -94.986 flat angles P-C4'-P energy: -55.223 tors. eta vs tors. theta energy: -107.112 Dist. restrs. and SS energy: 13.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1492.134472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.134472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.120833 (E_RNA) where: Base-Base interactions energy: -1078.441 where: short stacking energy: -455.464 Base-Backbone interact. energy: -0.152 local terms energy: -422.527436 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -90.632 flat angles C4'-P-C4' energy: -99.368 flat angles P-C4'-P energy: -69.497 tors. eta vs tors. theta energy: -107.538 Dist. restrs. and SS energy: 8.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2207.397732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.397732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.128585 (E_RNA) where: Base-Base interactions energy: -1570.356 where: short stacking energy: -668.645 Base-Backbone interact. energy: 1.028 local terms energy: -642.800916 where: bonds (distance) C4'-P energy: -120.043 bonds (distance) P-C4' energy: -121.859 flat angles C4'-P-C4' energy: -133.421 flat angles P-C4'-P energy: -93.921 tors. eta vs tors. theta energy: -173.557 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: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2105.594014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.594014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.489060 (E_RNA) where: Base-Base interactions energy: -1515.239 where: short stacking energy: -620.645 Base-Backbone interact. energy: -1.792 local terms energy: -596.457828 where: bonds (distance) C4'-P energy: -113.286 bonds (distance) P-C4' energy: -120.530 flat angles C4'-P-C4' energy: -121.518 flat angles P-C4'-P energy: -75.036 tors. eta vs tors. theta energy: -166.087 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2037.088408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.088408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.184921 (E_RNA) where: Base-Base interactions energy: -1469.369 where: short stacking energy: -620.909 Base-Backbone interact. energy: -3.478 local terms energy: -569.338264 where: bonds (distance) C4'-P energy: -82.634 bonds (distance) P-C4' energy: -113.341 flat angles C4'-P-C4' energy: -117.116 flat angles P-C4'-P energy: -88.029 tors. eta vs tors. theta energy: -168.218 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: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1991.590631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.590631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.285794 (E_RNA) where: Base-Base interactions energy: -1469.029 where: short stacking energy: -578.275 Base-Backbone interact. energy: -6.693 local terms energy: -527.562945 where: bonds (distance) C4'-P energy: -77.941 bonds (distance) P-C4' energy: -98.787 flat angles C4'-P-C4' energy: -117.624 flat angles P-C4'-P energy: -76.418 tors. eta vs tors. theta energy: -156.793 Dist. restrs. and SS energy: 11.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1918.881030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.881030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.490929 (E_RNA) where: Base-Base interactions energy: -1374.205 where: short stacking energy: -589.288 Base-Backbone interact. energy: -0.923 local terms energy: -551.362904 where: bonds (distance) C4'-P energy: -73.441 bonds (distance) P-C4' energy: -96.093 flat angles C4'-P-C4' energy: -126.737 flat angles P-C4'-P energy: -89.355 tors. eta vs tors. theta energy: -165.737 Dist. restrs. and SS energy: 7.610 (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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1864.432281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.432281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.973332 (E_RNA) where: Base-Base interactions energy: -1336.899 where: short stacking energy: -561.195 Base-Backbone interact. energy: -1.595 local terms energy: -540.479279 where: bonds (distance) C4'-P energy: -100.488 bonds (distance) P-C4' energy: -110.557 flat angles C4'-P-C4' energy: -104.681 flat angles P-C4'-P energy: -67.729 tors. eta vs tors. theta energy: -157.024 Dist. restrs. and SS energy: 14.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1705.848158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.848158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.249969 (E_RNA) where: Base-Base interactions energy: -1207.155 where: short stacking energy: -506.299 Base-Backbone interact. energy: -2.722 local terms energy: -504.372710 where: bonds (distance) C4'-P energy: -94.305 bonds (distance) P-C4' energy: -91.903 flat angles C4'-P-C4' energy: -108.326 flat angles P-C4'-P energy: -67.745 tors. eta vs tors. theta energy: -142.093 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: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1699.795064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.795064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.200539 (E_RNA) where: Base-Base interactions energy: -1256.543 where: short stacking energy: -485.186 Base-Backbone interact. energy: 5.635 local terms energy: -458.292821 where: bonds (distance) C4'-P energy: -101.527 bonds (distance) P-C4' energy: -88.528 flat angles C4'-P-C4' energy: -108.681 flat angles P-C4'-P energy: -55.663 tors. eta vs tors. theta energy: -103.894 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: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1516.693720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.693720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.085031 (E_RNA) where: Base-Base interactions energy: -1098.498 where: short stacking energy: -451.157 Base-Backbone interact. energy: -0.751 local terms energy: -431.835988 where: bonds (distance) C4'-P energy: -85.820 bonds (distance) P-C4' energy: -96.556 flat angles C4'-P-C4' energy: -92.577 flat angles P-C4'-P energy: -57.716 tors. eta vs tors. theta energy: -99.166 Dist. restrs. and SS energy: 14.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1496.468925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.468925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.836542 (E_RNA) where: Base-Base interactions energy: -1088.258 where: short stacking energy: -470.364 Base-Backbone interact. energy: -2.280 local terms energy: -418.298971 where: bonds (distance) C4'-P energy: -88.586 bonds (distance) P-C4' energy: -71.838 flat angles C4'-P-C4' energy: -100.476 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -111.248 Dist. restrs. and SS energy: 12.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2207.154562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.154562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.543794 (E_RNA) where: Base-Base interactions energy: -1585.230 where: short stacking energy: -676.286 Base-Backbone interact. energy: -2.684 local terms energy: -625.630072 where: bonds (distance) C4'-P energy: -111.174 bonds (distance) P-C4' energy: -109.296 flat angles C4'-P-C4' energy: -130.483 flat angles P-C4'-P energy: -94.119 tors. eta vs tors. theta energy: -180.559 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2128.278618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.278618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.624080 (E_RNA) where: Base-Base interactions energy: -1521.390 where: short stacking energy: -626.794 Base-Backbone interact. energy: -2.540 local terms energy: -609.693890 where: bonds (distance) C4'-P energy: -114.160 bonds (distance) P-C4' energy: -110.071 flat angles C4'-P-C4' energy: -131.147 flat angles P-C4'-P energy: -84.470 tors. eta vs tors. theta energy: -169.846 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: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2018.474157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.474157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.745964 (E_RNA) where: Base-Base interactions energy: -1439.210 where: short stacking energy: -599.781 Base-Backbone interact. energy: -0.753 local terms energy: -582.782626 where: bonds (distance) C4'-P energy: -119.721 bonds (distance) P-C4' energy: -109.969 flat angles C4'-P-C4' energy: -108.268 flat angles P-C4'-P energy: -82.826 tors. eta vs tors. theta energy: -161.999 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1997.747238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.747238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.486434 (E_RNA) where: Base-Base interactions energy: -1464.024 where: short stacking energy: -588.192 Base-Backbone interact. energy: -1.078 local terms energy: -543.384556 where: bonds (distance) C4'-P energy: -90.143 bonds (distance) P-C4' energy: -112.431 flat angles C4'-P-C4' energy: -109.885 flat angles P-C4'-P energy: -83.639 tors. eta vs tors. theta energy: -147.287 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1940.218590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.218590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.610216 (E_RNA) where: Base-Base interactions energy: -1401.550 where: short stacking energy: -591.724 Base-Backbone interact. energy: -2.676 local terms energy: -539.383907 where: bonds (distance) C4'-P energy: -82.602 bonds (distance) P-C4' energy: -104.628 flat angles C4'-P-C4' energy: -118.729 flat angles P-C4'-P energy: -79.732 tors. eta vs tors. theta energy: -153.693 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1847.647618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.647618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.686117 (E_RNA) where: Base-Base interactions energy: -1317.804 where: short stacking energy: -557.007 Base-Backbone interact. energy: 0.236 local terms energy: -540.118578 where: bonds (distance) C4'-P energy: -90.122 bonds (distance) P-C4' energy: -108.336 flat angles C4'-P-C4' energy: -111.237 flat angles P-C4'-P energy: -78.863 tors. eta vs tors. theta energy: -151.560 Dist. restrs. and SS energy: 10.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1737.229979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.229979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.990898 (E_RNA) where: Base-Base interactions energy: -1242.155 where: short stacking energy: -502.109 Base-Backbone interact. energy: -0.464 local terms energy: -503.371662 where: bonds (distance) C4'-P energy: -95.130 bonds (distance) P-C4' energy: -102.545 flat angles C4'-P-C4' energy: -106.695 flat angles P-C4'-P energy: -68.338 tors. eta vs tors. theta energy: -130.664 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1690.275120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.275120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.433642 (E_RNA) where: Base-Base interactions energy: -1234.904 where: short stacking energy: -494.702 Base-Backbone interact. energy: 3.160 local terms energy: -462.689434 where: bonds (distance) C4'-P energy: -88.827 bonds (distance) P-C4' energy: -76.419 flat angles C4'-P-C4' energy: -123.586 flat angles P-C4'-P energy: -65.609 tors. eta vs tors. theta energy: -108.249 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1544.439249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.439249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.689379 (E_RNA) where: Base-Base interactions energy: -1113.860 where: short stacking energy: -443.740 Base-Backbone interact. energy: 1.832 local terms energy: -446.661756 where: bonds (distance) C4'-P energy: -75.221 bonds (distance) P-C4' energy: -89.295 flat angles C4'-P-C4' energy: -115.939 flat angles P-C4'-P energy: -64.023 tors. eta vs tors. theta energy: -102.183 Dist. restrs. and SS energy: 14.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1514.040266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.040266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.921812 (E_RNA) where: Base-Base interactions energy: -1059.744 where: short stacking energy: -442.115 Base-Backbone interact. energy: -2.263 local terms energy: -457.915261 where: bonds (distance) C4'-P energy: -98.827 bonds (distance) P-C4' energy: -91.309 flat angles C4'-P-C4' energy: -97.856 flat angles P-C4'-P energy: -65.036 tors. eta vs tors. theta energy: -104.887 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2182.660388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.660388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.555719 (E_RNA) where: Base-Base interactions energy: -1575.768 where: short stacking energy: -667.239 Base-Backbone interact. energy: -1.233 local terms energy: -609.555010 where: bonds (distance) C4'-P energy: -111.899 bonds (distance) P-C4' energy: -100.493 flat angles C4'-P-C4' energy: -129.149 flat angles P-C4'-P energy: -91.834 tors. eta vs tors. theta energy: -176.180 Dist. restrs. and SS energy: 3.895 (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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2136.437544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.437544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.077659 (E_RNA) where: Base-Base interactions energy: -1547.174 where: short stacking energy: -626.291 Base-Backbone interact. energy: -2.393 local terms energy: -590.510727 where: bonds (distance) C4'-P energy: -96.142 bonds (distance) P-C4' energy: -103.463 flat angles C4'-P-C4' energy: -131.411 flat angles P-C4'-P energy: -88.464 tors. eta vs tors. theta energy: -171.030 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2042.534207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.534207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.583707 (E_RNA) where: Base-Base interactions energy: -1482.358 where: short stacking energy: -597.187 Base-Backbone interact. energy: -1.967 local terms energy: -570.259286 where: bonds (distance) C4'-P energy: -101.977 bonds (distance) P-C4' energy: -109.086 flat angles C4'-P-C4' energy: -125.376 flat angles P-C4'-P energy: -83.859 tors. eta vs tors. theta energy: -149.961 Dist. restrs. and SS energy: 12.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1971.788330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.788330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.066013 (E_RNA) where: Base-Base interactions energy: -1397.820 where: short stacking energy: -596.017 Base-Backbone interact. energy: -2.222 local terms energy: -578.024180 where: bonds (distance) C4'-P energy: -116.436 bonds (distance) P-C4' energy: -97.607 flat angles C4'-P-C4' energy: -122.696 flat angles P-C4'-P energy: -86.361 tors. eta vs tors. theta energy: -154.924 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1941.539253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.539253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.136234 (E_RNA) where: Base-Base interactions energy: -1381.869 where: short stacking energy: -569.734 Base-Backbone interact. energy: -3.755 local terms energy: -563.512263 where: bonds (distance) C4'-P energy: -102.613 bonds (distance) P-C4' energy: -98.304 flat angles C4'-P-C4' energy: -127.465 flat angles P-C4'-P energy: -84.766 tors. eta vs tors. theta energy: -150.365 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1858.291225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.291225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.870964 (E_RNA) where: Base-Base interactions energy: -1352.187 where: short stacking energy: -566.296 Base-Backbone interact. energy: -0.859 local terms energy: -515.824775 where: bonds (distance) C4'-P energy: -80.457 bonds (distance) P-C4' energy: -83.438 flat angles C4'-P-C4' energy: -121.162 flat angles P-C4'-P energy: -76.178 tors. eta vs tors. theta energy: -154.590 Dist. restrs. and SS energy: 10.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1773.181621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.181621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.668069 (E_RNA) where: Base-Base interactions energy: -1292.884 where: short stacking energy: -529.081 Base-Backbone interact. energy: 3.152 local terms energy: -489.936109 where: bonds (distance) C4'-P energy: -81.272 bonds (distance) P-C4' energy: -100.692 flat angles C4'-P-C4' energy: -114.253 flat angles P-C4'-P energy: -64.633 tors. eta vs tors. theta energy: -129.086 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: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1686.297971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.297971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.214168 (E_RNA) where: Base-Base interactions energy: -1247.138 where: short stacking energy: -492.685 Base-Backbone interact. energy: -0.745 local terms energy: -450.330761 where: bonds (distance) C4'-P energy: -82.116 bonds (distance) P-C4' energy: -83.132 flat angles C4'-P-C4' energy: -107.031 flat angles P-C4'-P energy: -57.316 tors. eta vs tors. theta energy: -120.735 Dist. restrs. and SS energy: 11.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1545.072191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.072191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.136113 (E_RNA) where: Base-Base interactions energy: -1126.868 where: short stacking energy: -470.159 Base-Backbone interact. energy: -0.373 local terms energy: -425.895478 where: bonds (distance) C4'-P energy: -83.293 bonds (distance) P-C4' energy: -81.600 flat angles C4'-P-C4' energy: -103.441 flat angles P-C4'-P energy: -59.147 tors. eta vs tors. theta energy: -98.414 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1496.877209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.877209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.759041 (E_RNA) where: Base-Base interactions energy: -1064.777 where: short stacking energy: -446.550 Base-Backbone interact. energy: 0.075 local terms energy: -437.057363 where: bonds (distance) C4'-P energy: -75.712 bonds (distance) P-C4' energy: -84.721 flat angles C4'-P-C4' energy: -99.035 flat angles P-C4'-P energy: -74.595 tors. eta vs tors. theta energy: -102.994 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2187.309977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.309977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.615159 (E_RNA) where: Base-Base interactions energy: -1583.890 where: short stacking energy: -676.223 Base-Backbone interact. energy: -1.585 local terms energy: -608.139749 where: bonds (distance) C4'-P energy: -111.612 bonds (distance) P-C4' energy: -106.445 flat angles C4'-P-C4' energy: -132.025 flat angles P-C4'-P energy: -86.380 tors. eta vs tors. theta energy: -171.677 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2112.792668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.792668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.873883 (E_RNA) where: Base-Base interactions energy: -1539.295 where: short stacking energy: -612.217 Base-Backbone interact. energy: -4.364 local terms energy: -575.214510 where: bonds (distance) C4'-P energy: -96.094 bonds (distance) P-C4' energy: -102.793 flat angles C4'-P-C4' energy: -129.421 flat angles P-C4'-P energy: -81.421 tors. eta vs tors. theta energy: -165.486 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: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2038.072014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.072014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.414318 (E_RNA) where: Base-Base interactions energy: -1495.997 where: short stacking energy: -606.665 Base-Backbone interact. energy: 4.259 local terms energy: -564.676024 where: bonds (distance) C4'-P energy: -98.961 bonds (distance) P-C4' energy: -104.276 flat angles C4'-P-C4' energy: -133.270 flat angles P-C4'-P energy: -74.876 tors. eta vs tors. theta energy: -153.293 Dist. restrs. and SS energy: 18.342 (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: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1994.786922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.786922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.387823 (E_RNA) where: Base-Base interactions energy: -1437.171 where: short stacking energy: -595.878 Base-Backbone interact. energy: -2.713 local terms energy: -557.504064 where: bonds (distance) C4'-P energy: -97.286 bonds (distance) P-C4' energy: -107.396 flat angles C4'-P-C4' energy: -123.409 flat angles P-C4'-P energy: -72.916 tors. eta vs tors. theta energy: -156.497 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1907.157346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.157346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.140874 (E_RNA) where: Base-Base interactions energy: -1375.768 where: short stacking energy: -567.356 Base-Backbone interact. energy: -0.904 local terms energy: -534.468834 where: bonds (distance) C4'-P energy: -85.549 bonds (distance) P-C4' energy: -109.647 flat angles C4'-P-C4' energy: -115.085 flat angles P-C4'-P energy: -67.938 tors. eta vs tors. theta energy: -156.249 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1872.454444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.454444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.997687 (E_RNA) where: Base-Base interactions energy: -1339.093 where: short stacking energy: -550.267 Base-Backbone interact. energy: -1.314 local terms energy: -539.591464 where: bonds (distance) C4'-P energy: -94.149 bonds (distance) P-C4' energy: -92.466 flat angles C4'-P-C4' energy: -117.498 flat angles P-C4'-P energy: -80.403 tors. eta vs tors. theta energy: -155.075 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: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1682.673653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.673653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.922768 (E_RNA) where: Base-Base interactions energy: -1211.203 where: short stacking energy: -504.213 Base-Backbone interact. energy: -0.687 local terms energy: -479.032586 where: bonds (distance) C4'-P energy: -91.076 bonds (distance) P-C4' energy: -99.919 flat angles C4'-P-C4' energy: -97.909 flat angles P-C4'-P energy: -65.772 tors. eta vs tors. theta energy: -124.357 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1701.229213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.229213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.508427 (E_RNA) where: Base-Base interactions energy: -1260.801 where: short stacking energy: -498.546 Base-Backbone interact. energy: -0.174 local terms energy: -453.533526 where: bonds (distance) C4'-P energy: -75.074 bonds (distance) P-C4' energy: -92.104 flat angles C4'-P-C4' energy: -107.923 flat angles P-C4'-P energy: -63.091 tors. eta vs tors. theta energy: -115.340 Dist. restrs. and SS energy: 13.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1516.752072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.752072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.114823 (E_RNA) where: Base-Base interactions energy: -1103.084 where: short stacking energy: -440.900 Base-Backbone interact. energy: 1.124 local terms energy: -424.155017 where: bonds (distance) C4'-P energy: -95.044 bonds (distance) P-C4' energy: -83.269 flat angles C4'-P-C4' energy: -78.278 flat angles P-C4'-P energy: -70.121 tors. eta vs tors. theta energy: -97.442 Dist. restrs. and SS energy: 9.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1552.661125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.661125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.981487 (E_RNA) where: Base-Base interactions energy: -1111.431 where: short stacking energy: -438.540 Base-Backbone interact. energy: -2.689 local terms energy: -447.860817 where: bonds (distance) C4'-P energy: -91.202 bonds (distance) P-C4' energy: -91.062 flat angles C4'-P-C4' energy: -100.491 flat angles P-C4'-P energy: -69.026 tors. eta vs tors. theta energy: -96.079 Dist. restrs. and SS energy: 9.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2189.104561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.104561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.165839 (E_RNA) where: Base-Base interactions energy: -1585.996 where: short stacking energy: -670.359 Base-Backbone interact. energy: -4.830 local terms energy: -601.339829 where: bonds (distance) C4'-P energy: -103.953 bonds (distance) P-C4' energy: -109.534 flat angles C4'-P-C4' energy: -123.922 flat angles P-C4'-P energy: -83.906 tors. eta vs tors. theta energy: -180.026 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2112.790207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.790207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.347743 (E_RNA) where: Base-Base interactions energy: -1532.406 where: short stacking energy: -631.066 Base-Backbone interact. energy: -1.498 local terms energy: -585.443225 where: bonds (distance) C4'-P energy: -96.144 bonds (distance) P-C4' energy: -111.050 flat angles C4'-P-C4' energy: -128.559 flat angles P-C4'-P energy: -89.311 tors. eta vs tors. theta energy: -160.379 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2049.460459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.460459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.114650 (E_RNA) where: Base-Base interactions energy: -1475.982 where: short stacking energy: -603.534 Base-Backbone interact. energy: -1.873 local terms energy: -583.258892 where: bonds (distance) C4'-P energy: -111.123 bonds (distance) P-C4' energy: -109.618 flat angles C4'-P-C4' energy: -113.524 flat angles P-C4'-P energy: -81.781 tors. eta vs tors. theta energy: -167.212 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: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1973.784827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.784827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.927512 (E_RNA) where: Base-Base interactions energy: -1412.283 where: short stacking energy: -576.030 Base-Backbone interact. energy: -2.987 local terms energy: -562.657165 where: bonds (distance) C4'-P energy: -100.168 bonds (distance) P-C4' energy: -117.998 flat angles C4'-P-C4' energy: -124.235 flat angles P-C4'-P energy: -63.902 tors. eta vs tors. theta energy: -156.354 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: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1939.979469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.979469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.574579 (E_RNA) where: Base-Base interactions energy: -1414.593 where: short stacking energy: -602.885 Base-Backbone interact. energy: -2.584 local terms energy: -528.397679 where: bonds (distance) C4'-P energy: -90.044 bonds (distance) P-C4' energy: -84.176 flat angles C4'-P-C4' energy: -129.121 flat angles P-C4'-P energy: -73.623 tors. eta vs tors. theta energy: -151.433 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1851.423720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.423720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.009441 (E_RNA) where: Base-Base interactions energy: -1345.912 where: short stacking energy: -576.283 Base-Backbone interact. energy: -1.464 local terms energy: -516.633211 where: bonds (distance) C4'-P energy: -83.697 bonds (distance) P-C4' energy: -100.794 flat angles C4'-P-C4' energy: -113.995 flat angles P-C4'-P energy: -72.437 tors. eta vs tors. theta energy: -145.709 Dist. restrs. and SS energy: 12.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1717.542099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.542099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.846245 (E_RNA) where: Base-Base interactions energy: -1261.753 where: short stacking energy: -497.703 Base-Backbone interact. energy: -3.467 local terms energy: -462.626443 where: bonds (distance) C4'-P energy: -94.857 bonds (distance) P-C4' energy: -91.512 flat angles C4'-P-C4' energy: -100.786 flat angles P-C4'-P energy: -54.421 tors. eta vs tors. theta energy: -121.051 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: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1680.209070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.209070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.554817 (E_RNA) where: Base-Base interactions energy: -1200.657 where: short stacking energy: -503.012 Base-Backbone interact. energy: -1.915 local terms energy: -486.981967 where: bonds (distance) C4'-P energy: -87.647 bonds (distance) P-C4' energy: -84.710 flat angles C4'-P-C4' energy: -114.703 flat angles P-C4'-P energy: -68.647 tors. eta vs tors. theta energy: -131.276 Dist. restrs. and SS energy: 9.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1545.898652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.898652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.584985 (E_RNA) where: Base-Base interactions energy: -1120.075 where: short stacking energy: -456.428 Base-Backbone interact. energy: -2.584 local terms energy: -430.926155 where: bonds (distance) C4'-P energy: -68.418 bonds (distance) P-C4' energy: -88.624 flat angles C4'-P-C4' energy: -114.250 flat angles P-C4'-P energy: -56.599 tors. eta vs tors. theta energy: -103.035 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1509.119991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.119991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.621283 (E_RNA) where: Base-Base interactions energy: -1101.014 where: short stacking energy: -462.940 Base-Backbone interact. energy: -0.448 local terms energy: -418.159563 where: bonds (distance) C4'-P energy: -90.313 bonds (distance) P-C4' energy: -75.491 flat angles C4'-P-C4' energy: -92.426 flat angles P-C4'-P energy: -59.554 tors. eta vs tors. theta energy: -100.376 Dist. restrs. and SS energy: 10.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2213.581622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.581622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.230837 (E_RNA) where: Base-Base interactions energy: -1595.033 where: short stacking energy: -668.272 Base-Backbone interact. energy: -2.999 local terms energy: -620.198963 where: bonds (distance) C4'-P energy: -109.045 bonds (distance) P-C4' energy: -101.491 flat angles C4'-P-C4' energy: -139.327 flat angles P-C4'-P energy: -88.543 tors. eta vs tors. theta energy: -181.792 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: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2121.227822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.227822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.255907 (E_RNA) where: Base-Base interactions energy: -1532.039 where: short stacking energy: -630.314 Base-Backbone interact. energy: -0.853 local terms energy: -592.363812 where: bonds (distance) C4'-P energy: -106.198 bonds (distance) P-C4' energy: -107.886 flat angles C4'-P-C4' energy: -125.495 flat angles P-C4'-P energy: -86.652 tors. eta vs tors. theta energy: -166.132 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2064.579779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.579779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.696170 (E_RNA) where: Base-Base interactions energy: -1499.546 where: short stacking energy: -600.464 Base-Backbone interact. energy: 0.622 local terms energy: -579.772189 where: bonds (distance) C4'-P energy: -107.360 bonds (distance) P-C4' energy: -103.630 flat angles C4'-P-C4' energy: -123.305 flat angles P-C4'-P energy: -78.123 tors. eta vs tors. theta energy: -167.355 Dist. restrs. and SS energy: 14.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1989.269685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.269685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.484238 (E_RNA) where: Base-Base interactions energy: -1444.804 where: short stacking energy: -594.800 Base-Backbone interact. energy: -3.462 local terms energy: -544.218730 where: bonds (distance) C4'-P energy: -89.453 bonds (distance) P-C4' energy: -112.923 flat angles C4'-P-C4' energy: -116.439 flat angles P-C4'-P energy: -72.526 tors. eta vs tors. theta energy: -152.877 Dist. restrs. and SS energy: 3.215 (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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1901.562552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.562552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.335691 (E_RNA) where: Base-Base interactions energy: -1362.359 where: short stacking energy: -560.219 Base-Backbone interact. energy: -2.248 local terms energy: -541.728342 where: bonds (distance) C4'-P energy: -102.507 bonds (distance) P-C4' energy: -85.912 flat angles C4'-P-C4' energy: -129.930 flat angles P-C4'-P energy: -75.981 tors. eta vs tors. theta energy: -147.399 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1844.722983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.722983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.489892 (E_RNA) where: Base-Base interactions energy: -1318.550 where: short stacking energy: -545.909 Base-Backbone interact. energy: -2.872 local terms energy: -529.067847 where: bonds (distance) C4'-P energy: -106.837 bonds (distance) P-C4' energy: -98.566 flat angles C4'-P-C4' energy: -111.185 flat angles P-C4'-P energy: -65.962 tors. eta vs tors. theta energy: -146.518 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1792.865597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.865597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.214104 (E_RNA) where: Base-Base interactions energy: -1308.654 where: short stacking energy: -517.163 Base-Backbone interact. energy: 3.512 local terms energy: -506.072301 where: bonds (distance) C4'-P energy: -85.251 bonds (distance) P-C4' energy: -100.912 flat angles C4'-P-C4' energy: -110.633 flat angles P-C4'-P energy: -72.361 tors. eta vs tors. theta energy: -136.915 Dist. restrs. and SS energy: 18.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1645.210191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.210191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.102245 (E_RNA) where: Base-Base interactions energy: -1192.648 where: short stacking energy: -506.643 Base-Backbone interact. energy: -2.038 local terms energy: -463.415460 where: bonds (distance) C4'-P energy: -68.234 bonds (distance) P-C4' energy: -101.153 flat angles C4'-P-C4' energy: -102.124 flat angles P-C4'-P energy: -62.949 tors. eta vs tors. theta energy: -128.956 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1538.770847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.770847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.927937 (E_RNA) where: Base-Base interactions energy: -1094.590 where: short stacking energy: -468.442 Base-Backbone interact. energy: -0.619 local terms energy: -449.718553 where: bonds (distance) C4'-P energy: -80.549 bonds (distance) P-C4' energy: -103.056 flat angles C4'-P-C4' energy: -112.212 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -110.904 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1473.070753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.070753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.210952 (E_RNA) where: Base-Base interactions energy: -1069.354 where: short stacking energy: -428.837 Base-Backbone interact. energy: 8.403 local terms energy: -432.259821 where: bonds (distance) C4'-P energy: -87.714 bonds (distance) P-C4' energy: -82.975 flat angles C4'-P-C4' energy: -106.290 flat angles P-C4'-P energy: -69.739 tors. eta vs tors. theta energy: -85.542 Dist. restrs. and SS energy: 20.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2198.223684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.223684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.661873 (E_RNA) where: Base-Base interactions energy: -1585.662 where: short stacking energy: -659.544 Base-Backbone interact. energy: -2.579 local terms energy: -614.420878 where: bonds (distance) C4'-P energy: -106.951 bonds (distance) P-C4' energy: -122.587 flat angles C4'-P-C4' energy: -126.503 flat angles P-C4'-P energy: -85.319 tors. eta vs tors. theta energy: -173.061 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2128.809519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.809519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.923714 (E_RNA) where: Base-Base interactions energy: -1555.607 where: short stacking energy: -641.870 Base-Backbone interact. energy: -1.233 local terms energy: -576.082856 where: bonds (distance) C4'-P energy: -108.521 bonds (distance) P-C4' energy: -102.245 flat angles C4'-P-C4' energy: -126.022 flat angles P-C4'-P energy: -69.689 tors. eta vs tors. theta energy: -169.606 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2011.864412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.864412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.059398 (E_RNA) where: Base-Base interactions energy: -1461.440 where: short stacking energy: -577.634 Base-Backbone interact. energy: -1.327 local terms energy: -557.292170 where: bonds (distance) C4'-P energy: -86.456 bonds (distance) P-C4' energy: -114.966 flat angles C4'-P-C4' energy: -120.946 flat angles P-C4'-P energy: -80.114 tors. eta vs tors. theta energy: -154.810 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2009.487081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.487081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.928501 (E_RNA) where: Base-Base interactions energy: -1467.202 where: short stacking energy: -595.105 Base-Backbone interact. energy: -2.070 local terms energy: -552.656699 where: bonds (distance) C4'-P energy: -86.294 bonds (distance) P-C4' energy: -104.529 flat angles C4'-P-C4' energy: -132.080 flat angles P-C4'-P energy: -85.759 tors. eta vs tors. theta energy: -143.995 Dist. restrs. and SS energy: 12.441 (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: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1950.772652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.772652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.304435 (E_RNA) where: Base-Base interactions energy: -1406.072 where: short stacking energy: -587.240 Base-Backbone interact. energy: 2.418 local terms energy: -552.650301 where: bonds (distance) C4'-P energy: -106.044 bonds (distance) P-C4' energy: -101.998 flat angles C4'-P-C4' energy: -122.712 flat angles P-C4'-P energy: -58.941 tors. eta vs tors. theta energy: -162.955 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: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1882.120336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.120336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.452766 (E_RNA) where: Base-Base interactions energy: -1372.634 where: short stacking energy: -562.065 Base-Backbone interact. energy: -2.730 local terms energy: -512.088690 where: bonds (distance) C4'-P energy: -87.896 bonds (distance) P-C4' energy: -100.176 flat angles C4'-P-C4' energy: -117.800 flat angles P-C4'-P energy: -66.071 tors. eta vs tors. theta energy: -140.145 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1778.574934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.574934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.918376 (E_RNA) where: Base-Base interactions energy: -1316.706 where: short stacking energy: -525.074 Base-Backbone interact. energy: -0.919 local terms energy: -474.293037 where: bonds (distance) C4'-P energy: -96.074 bonds (distance) P-C4' energy: -90.054 flat angles C4'-P-C4' energy: -113.239 flat angles P-C4'-P energy: -53.864 tors. eta vs tors. theta energy: -121.062 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1676.887300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.887300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.748363 (E_RNA) where: Base-Base interactions energy: -1199.124 where: short stacking energy: -509.683 Base-Backbone interact. energy: -0.728 local terms energy: -484.896134 where: bonds (distance) C4'-P energy: -85.338 bonds (distance) P-C4' energy: -89.208 flat angles C4'-P-C4' energy: -97.623 flat angles P-C4'-P energy: -84.062 tors. eta vs tors. theta energy: -128.665 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1565.996544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.996544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.743068 (E_RNA) where: Base-Base interactions energy: -1121.934 where: short stacking energy: -461.225 Base-Backbone interact. energy: -0.874 local terms energy: -452.935387 where: bonds (distance) C4'-P energy: -91.624 bonds (distance) P-C4' energy: -98.190 flat angles C4'-P-C4' energy: -91.244 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -116.227 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: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1516.183944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.183944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.604243 (E_RNA) where: Base-Base interactions energy: -1107.816 where: short stacking energy: -440.351 Base-Backbone interact. energy: -0.914 local terms energy: -416.873772 where: bonds (distance) C4'-P energy: -85.438 bonds (distance) P-C4' energy: -69.656 flat angles C4'-P-C4' energy: -84.576 flat angles P-C4'-P energy: -67.136 tors. eta vs tors. theta energy: -110.068 Dist. restrs. and SS energy: 9.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2200.842930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.842930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.822020 (E_RNA) where: Base-Base interactions energy: -1567.834 where: short stacking energy: -642.923 Base-Backbone interact. energy: -3.224 local terms energy: -634.764887 where: bonds (distance) C4'-P energy: -114.799 bonds (distance) P-C4' energy: -113.953 flat angles C4'-P-C4' energy: -131.341 flat angles P-C4'-P energy: -92.460 tors. eta vs tors. theta energy: -182.213 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2136.462528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.462528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.362313 (E_RNA) where: Base-Base interactions energy: -1550.439 where: short stacking energy: -646.148 Base-Backbone interact. energy: -2.141 local terms energy: -589.782793 where: bonds (distance) C4'-P energy: -113.278 bonds (distance) P-C4' energy: -102.859 flat angles C4'-P-C4' energy: -119.397 flat angles P-C4'-P energy: -79.546 tors. eta vs tors. theta energy: -174.703 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2023.549713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.549713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.870752 (E_RNA) where: Base-Base interactions energy: -1464.438 where: short stacking energy: -582.778 Base-Backbone interact. energy: -0.754 local terms energy: -565.679190 where: bonds (distance) C4'-P energy: -100.572 bonds (distance) P-C4' energy: -112.231 flat angles C4'-P-C4' energy: -118.819 flat angles P-C4'-P energy: -82.948 tors. eta vs tors. theta energy: -151.109 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: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2010.568349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.568349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.176245 (E_RNA) where: Base-Base interactions energy: -1475.618 where: short stacking energy: -605.368 Base-Backbone interact. energy: -1.472 local terms energy: -547.086481 where: bonds (distance) C4'-P energy: -92.835 bonds (distance) P-C4' energy: -111.428 flat angles C4'-P-C4' energy: -116.706 flat angles P-C4'-P energy: -73.272 tors. eta vs tors. theta energy: -152.846 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: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1951.319303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.319303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.322916 (E_RNA) where: Base-Base interactions energy: -1404.668 where: short stacking energy: -591.712 Base-Backbone interact. energy: -2.489 local terms energy: -549.165698 where: bonds (distance) C4'-P energy: -102.454 bonds (distance) P-C4' energy: -92.330 flat angles C4'-P-C4' energy: -118.326 flat angles P-C4'-P energy: -85.899 tors. eta vs tors. theta energy: -150.158 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1863.388424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.388424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.870172 (E_RNA) where: Base-Base interactions energy: -1370.230 where: short stacking energy: -548.539 Base-Backbone interact. energy: 1.009 local terms energy: -500.649212 where: bonds (distance) C4'-P energy: -93.157 bonds (distance) P-C4' energy: -98.696 flat angles C4'-P-C4' energy: -107.140 flat angles P-C4'-P energy: -61.033 tors. eta vs tors. theta energy: -140.624 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1774.382698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.382698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.291309 (E_RNA) where: Base-Base interactions energy: -1277.479 where: short stacking energy: -524.047 Base-Backbone interact. energy: 1.431 local terms energy: -508.243154 where: bonds (distance) C4'-P energy: -81.830 bonds (distance) P-C4' energy: -97.597 flat angles C4'-P-C4' energy: -121.148 flat angles P-C4'-P energy: -74.947 tors. eta vs tors. theta energy: -132.720 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: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1629.638141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.638141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.937708 (E_RNA) where: Base-Base interactions energy: -1200.231 where: short stacking energy: -475.331 Base-Backbone interact. energy: 4.213 local terms energy: -442.919968 where: bonds (distance) C4'-P energy: -97.173 bonds (distance) P-C4' energy: -77.616 flat angles C4'-P-C4' energy: -105.357 flat angles P-C4'-P energy: -67.448 tors. eta vs tors. theta energy: -95.325 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: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1567.007966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.007966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.467046 (E_RNA) where: Base-Base interactions energy: -1109.949 where: short stacking energy: -423.854 Base-Backbone interact. energy: 1.656 local terms energy: -474.174764 where: bonds (distance) C4'-P energy: -96.883 bonds (distance) P-C4' energy: -98.370 flat angles C4'-P-C4' energy: -101.396 flat angles P-C4'-P energy: -75.309 tors. eta vs tors. theta energy: -102.215 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: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1522.439066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.439066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.642787 (E_RNA) where: Base-Base interactions energy: -1102.971 where: short stacking energy: -456.802 Base-Backbone interact. energy: -0.862 local terms energy: -427.809249 where: bonds (distance) C4'-P energy: -77.751 bonds (distance) P-C4' energy: -80.335 flat angles C4'-P-C4' energy: -100.884 flat angles P-C4'-P energy: -61.116 tors. eta vs tors. theta energy: -107.723 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2186.699225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.699225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.121853 (E_RNA) where: Base-Base interactions energy: -1568.341 where: short stacking energy: -656.808 Base-Backbone interact. energy: -3.292 local terms energy: -620.488669 where: bonds (distance) C4'-P energy: -113.383 bonds (distance) P-C4' energy: -113.924 flat angles C4'-P-C4' energy: -127.528 flat angles P-C4'-P energy: -85.654 tors. eta vs tors. theta energy: -179.999 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2154.467952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.467952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.170513 (E_RNA) where: Base-Base interactions energy: -1546.884 where: short stacking energy: -640.208 Base-Backbone interact. energy: 3.985 local terms energy: -616.271629 where: bonds (distance) C4'-P energy: -103.345 bonds (distance) P-C4' energy: -117.988 flat angles C4'-P-C4' energy: -127.986 flat angles P-C4'-P energy: -87.363 tors. eta vs tors. theta energy: -179.590 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2049.577404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.577404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.454145 (E_RNA) where: Base-Base interactions energy: -1503.965 where: short stacking energy: -603.668 Base-Backbone interact. energy: -2.557 local terms energy: -554.932182 where: bonds (distance) C4'-P energy: -100.075 bonds (distance) P-C4' energy: -105.892 flat angles C4'-P-C4' energy: -116.200 flat angles P-C4'-P energy: -74.844 tors. eta vs tors. theta energy: -157.920 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: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1965.353296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.353296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.391332 (E_RNA) where: Base-Base interactions energy: -1404.591 where: short stacking energy: -562.277 Base-Backbone interact. energy: -2.386 local terms energy: -562.414195 where: bonds (distance) C4'-P energy: -108.429 bonds (distance) P-C4' energy: -110.487 flat angles C4'-P-C4' energy: -113.311 flat angles P-C4'-P energy: -76.136 tors. eta vs tors. theta energy: -154.051 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1929.056328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.056328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.226590 (E_RNA) where: Base-Base interactions energy: -1363.668 where: short stacking energy: -593.613 Base-Backbone interact. energy: -0.841 local terms energy: -569.717828 where: bonds (distance) C4'-P energy: -106.683 bonds (distance) P-C4' energy: -114.456 flat angles C4'-P-C4' energy: -120.581 flat angles P-C4'-P energy: -74.319 tors. eta vs tors. theta energy: -153.678 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1873.138505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.138505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.410459 (E_RNA) where: Base-Base interactions energy: -1358.539 where: short stacking energy: -549.353 Base-Backbone interact. energy: -1.957 local terms energy: -518.913877 where: bonds (distance) C4'-P energy: -86.526 bonds (distance) P-C4' energy: -91.920 flat angles C4'-P-C4' energy: -119.070 flat angles P-C4'-P energy: -73.108 tors. eta vs tors. theta energy: -148.290 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1790.893929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.893929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.884983 (E_RNA) where: Base-Base interactions energy: -1308.300 where: short stacking energy: -519.501 Base-Backbone interact. energy: 3.375 local terms energy: -496.960547 where: bonds (distance) C4'-P energy: -101.168 bonds (distance) P-C4' energy: -96.296 flat angles C4'-P-C4' energy: -96.606 flat angles P-C4'-P energy: -74.920 tors. eta vs tors. theta energy: -127.972 Dist. restrs. and SS energy: 10.991 (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: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1651.391202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.391202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.347422 (E_RNA) where: Base-Base interactions energy: -1194.168 where: short stacking energy: -498.357 Base-Backbone interact. energy: -3.196 local terms energy: -465.983627 where: bonds (distance) C4'-P energy: -78.083 bonds (distance) P-C4' energy: -93.899 flat angles C4'-P-C4' energy: -91.493 flat angles P-C4'-P energy: -71.126 tors. eta vs tors. theta energy: -131.382 Dist. restrs. and SS energy: 11.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1545.048047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.048047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.703565 (E_RNA) where: Base-Base interactions energy: -1081.873 where: short stacking energy: -474.430 Base-Backbone interact. energy: -0.169 local terms energy: -472.661219 where: bonds (distance) C4'-P energy: -78.921 bonds (distance) P-C4' energy: -92.050 flat angles C4'-P-C4' energy: -102.263 flat angles P-C4'-P energy: -71.428 tors. eta vs tors. theta energy: -127.999 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1457.980465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.980465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.133992 (E_RNA) where: Base-Base interactions energy: -1058.641 where: short stacking energy: -417.728 Base-Backbone interact. energy: 6.234 local terms energy: -417.727099 where: bonds (distance) C4'-P energy: -102.829 bonds (distance) P-C4' energy: -80.101 flat angles C4'-P-C4' energy: -97.274 flat angles P-C4'-P energy: -51.099 tors. eta vs tors. theta energy: -86.424 Dist. restrs. and SS energy: 12.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2184.277032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.277032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.192640 (E_RNA) where: Base-Base interactions energy: -1560.982 where: short stacking energy: -638.158 Base-Backbone interact. energy: -1.959 local terms energy: -626.251708 where: bonds (distance) C4'-P energy: -98.010 bonds (distance) P-C4' energy: -129.915 flat angles C4'-P-C4' energy: -132.037 flat angles P-C4'-P energy: -88.612 tors. eta vs tors. theta energy: -177.678 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2134.355992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.355992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.911301 (E_RNA) where: Base-Base interactions energy: -1555.497 where: short stacking energy: -636.290 Base-Backbone interact. energy: -3.571 local terms energy: -578.842636 where: bonds (distance) C4'-P energy: -114.775 bonds (distance) P-C4' energy: -113.083 flat angles C4'-P-C4' energy: -109.594 flat angles P-C4'-P energy: -74.244 tors. eta vs tors. theta energy: -167.147 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: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2072.368524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.368524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.858103 (E_RNA) where: Base-Base interactions energy: -1490.076 where: short stacking energy: -598.063 Base-Backbone interact. energy: -2.365 local terms energy: -589.417406 where: bonds (distance) C4'-P energy: -106.313 bonds (distance) P-C4' energy: -108.412 flat angles C4'-P-C4' energy: -122.327 flat angles P-C4'-P energy: -84.876 tors. eta vs tors. theta energy: -167.489 Dist. restrs. and SS energy: 9.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2000.427368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.427368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.712898 (E_RNA) where: Base-Base interactions energy: -1440.395 where: short stacking energy: -564.392 Base-Backbone interact. energy: -2.445 local terms energy: -560.872779 where: bonds (distance) C4'-P energy: -111.474 bonds (distance) P-C4' energy: -96.281 flat angles C4'-P-C4' energy: -115.980 flat angles P-C4'-P energy: -88.014 tors. eta vs tors. theta energy: -149.123 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1946.381552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.381552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.950690 (E_RNA) where: Base-Base interactions energy: -1403.896 where: short stacking energy: -584.600 Base-Backbone interact. energy: -5.280 local terms energy: -541.774547 where: bonds (distance) C4'-P energy: -99.380 bonds (distance) P-C4' energy: -100.764 flat angles C4'-P-C4' energy: -112.507 flat angles P-C4'-P energy: -65.757 tors. eta vs tors. theta energy: -163.367 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1858.381817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.381817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.661209 (E_RNA) where: Base-Base interactions energy: -1337.581 where: short stacking energy: -543.631 Base-Backbone interact. energy: -1.640 local terms energy: -529.440836 where: bonds (distance) C4'-P energy: -96.179 bonds (distance) P-C4' energy: -94.038 flat angles C4'-P-C4' energy: -113.148 flat angles P-C4'-P energy: -78.750 tors. eta vs tors. theta energy: -147.326 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: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1771.560752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.560752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.511762 (E_RNA) where: Base-Base interactions energy: -1296.682 where: short stacking energy: -512.976 Base-Backbone interact. energy: -3.056 local terms energy: -477.773301 where: bonds (distance) C4'-P energy: -88.355 bonds (distance) P-C4' energy: -82.441 flat angles C4'-P-C4' energy: -116.505 flat angles P-C4'-P energy: -69.516 tors. eta vs tors. theta energy: -120.957 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: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1687.699602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.699602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.330135 (E_RNA) where: Base-Base interactions energy: -1242.202 where: short stacking energy: -518.356 Base-Backbone interact. energy: -4.085 local terms energy: -448.042611 where: bonds (distance) C4'-P energy: -80.841 bonds (distance) P-C4' energy: -98.801 flat angles C4'-P-C4' energy: -103.797 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -119.903 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: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1574.062231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.062231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.445395 (E_RNA) where: Base-Base interactions energy: -1134.506 where: short stacking energy: -484.523 Base-Backbone interact. energy: -1.976 local terms energy: -447.963861 where: bonds (distance) C4'-P energy: -79.961 bonds (distance) P-C4' energy: -90.419 flat angles C4'-P-C4' energy: -95.184 flat angles P-C4'-P energy: -62.855 tors. eta vs tors. theta energy: -119.544 Dist. restrs. and SS energy: 10.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1483.436209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.436209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.696149 (E_RNA) where: Base-Base interactions energy: -1097.203 where: short stacking energy: -462.157 Base-Backbone interact. energy: 1.042 local terms energy: -399.535446 where: bonds (distance) C4'-P energy: -84.057 bonds (distance) P-C4' energy: -70.809 flat angles C4'-P-C4' energy: -91.702 flat angles P-C4'-P energy: -51.919 tors. eta vs tors. theta energy: -101.048 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: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2185.452295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.452295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.999738 (E_RNA) where: Base-Base interactions energy: -1593.675 where: short stacking energy: -672.881 Base-Backbone interact. energy: -1.282 local terms energy: -596.042540 where: bonds (distance) C4'-P energy: -105.941 bonds (distance) P-C4' energy: -112.855 flat angles C4'-P-C4' energy: -121.926 flat angles P-C4'-P energy: -79.140 tors. eta vs tors. theta energy: -176.180 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2141.156150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.156150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.632532 (E_RNA) where: Base-Base interactions energy: -1544.525 where: short stacking energy: -640.257 Base-Backbone interact. energy: -2.514 local terms energy: -601.593633 where: bonds (distance) C4'-P energy: -98.128 bonds (distance) P-C4' energy: -117.925 flat angles C4'-P-C4' energy: -125.772 flat angles P-C4'-P energy: -87.343 tors. eta vs tors. theta energy: -172.426 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2043.757549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.757549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.410351 (E_RNA) where: Base-Base interactions energy: -1490.705 where: short stacking energy: -591.116 Base-Backbone interact. energy: 0.029 local terms energy: -561.733876 where: bonds (distance) C4'-P energy: -101.120 bonds (distance) P-C4' energy: -110.743 flat angles C4'-P-C4' energy: -122.946 flat angles P-C4'-P energy: -69.148 tors. eta vs tors. theta energy: -157.776 Dist. restrs. and SS energy: 8.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1994.592264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.592264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.441385 (E_RNA) where: Base-Base interactions energy: -1448.040 where: short stacking energy: -589.785 Base-Backbone interact. energy: 0.351 local terms energy: -552.753079 where: bonds (distance) C4'-P energy: -105.677 bonds (distance) P-C4' energy: -105.418 flat angles C4'-P-C4' energy: -112.013 flat angles P-C4'-P energy: -75.220 tors. eta vs tors. theta energy: -154.425 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1947.288269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.288269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.457469 (E_RNA) where: Base-Base interactions energy: -1407.806 where: short stacking energy: -573.599 Base-Backbone interact. energy: -1.350 local terms energy: -541.301789 where: bonds (distance) C4'-P energy: -103.526 bonds (distance) P-C4' energy: -98.870 flat angles C4'-P-C4' energy: -106.139 flat angles P-C4'-P energy: -68.933 tors. eta vs tors. theta energy: -163.834 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: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1841.012451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.012451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.768574 (E_RNA) where: Base-Base interactions energy: -1362.940 where: short stacking energy: -574.626 Base-Backbone interact. energy: -4.370 local terms energy: -477.459163 where: bonds (distance) C4'-P energy: -73.508 bonds (distance) P-C4' energy: -83.098 flat angles C4'-P-C4' energy: -111.157 flat angles P-C4'-P energy: -72.715 tors. eta vs tors. theta energy: -136.982 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: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1769.930234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.930234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.060368 (E_RNA) where: Base-Base interactions energy: -1299.188 where: short stacking energy: -511.623 Base-Backbone interact. energy: -2.956 local terms energy: -473.916771 where: bonds (distance) C4'-P energy: -89.161 bonds (distance) P-C4' energy: -90.797 flat angles C4'-P-C4' energy: -102.971 flat angles P-C4'-P energy: -67.794 tors. eta vs tors. theta energy: -123.193 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1675.615087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.615087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.068012 (E_RNA) where: Base-Base interactions energy: -1208.156 where: short stacking energy: -501.068 Base-Backbone interact. energy: -2.302 local terms energy: -470.609756 where: bonds (distance) C4'-P energy: -88.220 bonds (distance) P-C4' energy: -76.146 flat angles C4'-P-C4' energy: -99.711 flat angles P-C4'-P energy: -76.999 tors. eta vs tors. theta energy: -129.533 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1550.894360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.894360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.092198 (E_RNA) where: Base-Base interactions energy: -1137.371 where: short stacking energy: -460.630 Base-Backbone interact. energy: 3.756 local terms energy: -429.476900 where: bonds (distance) C4'-P energy: -89.646 bonds (distance) P-C4' energy: -90.494 flat angles C4'-P-C4' energy: -90.643 flat angles P-C4'-P energy: -53.413 tors. eta vs tors. theta energy: -105.280 Dist. restrs. and SS energy: 12.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1506.603367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.603367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.041377 (E_RNA) where: Base-Base interactions energy: -1090.977 where: short stacking energy: -457.226 Base-Backbone interact. energy: 5.000 local terms energy: -437.064275 where: bonds (distance) C4'-P energy: -81.646 bonds (distance) P-C4' energy: -76.481 flat angles C4'-P-C4' energy: -97.728 flat angles P-C4'-P energy: -70.866 tors. eta vs tors. theta energy: -110.344 Dist. restrs. and SS energy: 16.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2190.049574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.049574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.201149 (E_RNA) where: Base-Base interactions energy: -1579.029 where: short stacking energy: -656.000 Base-Backbone interact. energy: -2.393 local terms energy: -614.779128 where: bonds (distance) C4'-P energy: -107.574 bonds (distance) P-C4' energy: -115.362 flat angles C4'-P-C4' energy: -132.605 flat angles P-C4'-P energy: -81.375 tors. eta vs tors. theta energy: -177.862 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: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2080.630722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.630722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.520251 (E_RNA) where: Base-Base interactions energy: -1486.127 where: short stacking energy: -614.295 Base-Backbone interact. energy: -1.879 local terms energy: -604.513893 where: bonds (distance) C4'-P energy: -114.936 bonds (distance) P-C4' energy: -110.345 flat angles C4'-P-C4' energy: -134.225 flat angles P-C4'-P energy: -75.492 tors. eta vs tors. theta energy: -169.516 Dist. restrs. and SS energy: 11.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2086.369808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.369808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.345021 (E_RNA) where: Base-Base interactions energy: -1499.030 where: short stacking energy: -617.189 Base-Backbone interact. energy: -1.219 local terms energy: -591.096579 where: bonds (distance) C4'-P energy: -104.781 bonds (distance) P-C4' energy: -105.001 flat angles C4'-P-C4' energy: -116.048 flat angles P-C4'-P energy: -91.798 tors. eta vs tors. theta energy: -173.468 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1964.015898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.015898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.651830 (E_RNA) where: Base-Base interactions energy: -1429.200 where: short stacking energy: -582.917 Base-Backbone interact. energy: -0.378 local terms energy: -538.073620 where: bonds (distance) C4'-P energy: -89.693 bonds (distance) P-C4' energy: -107.070 flat angles C4'-P-C4' energy: -112.524 flat angles P-C4'-P energy: -74.169 tors. eta vs tors. theta energy: -154.618 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1929.031313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.031313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.099138 (E_RNA) where: Base-Base interactions energy: -1396.355 where: short stacking energy: -569.657 Base-Backbone interact. energy: -2.285 local terms energy: -533.459427 where: bonds (distance) C4'-P energy: -88.231 bonds (distance) P-C4' energy: -104.387 flat angles C4'-P-C4' energy: -110.189 flat angles P-C4'-P energy: -86.828 tors. eta vs tors. theta energy: -143.824 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1886.797895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.797895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.922512 (E_RNA) where: Base-Base interactions energy: -1381.323 where: short stacking energy: -557.982 Base-Backbone interact. energy: -1.021 local terms energy: -507.579304 where: bonds (distance) C4'-P energy: -95.750 bonds (distance) P-C4' energy: -86.718 flat angles C4'-P-C4' energy: -114.543 flat angles P-C4'-P energy: -78.744 tors. eta vs tors. theta energy: -131.825 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1764.812943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.812943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.775985 (E_RNA) where: Base-Base interactions energy: -1285.807 where: short stacking energy: -507.132 Base-Backbone interact. energy: -3.418 local terms energy: -494.550578 where: bonds (distance) C4'-P energy: -99.620 bonds (distance) P-C4' energy: -99.302 flat angles C4'-P-C4' energy: -100.799 flat angles P-C4'-P energy: -67.608 tors. eta vs tors. theta energy: -127.222 Dist. restrs. and SS energy: 18.963 (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: 185 Temperature: 1.250000 Total energy: -1669.931791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.931791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.352042 (E_RNA) where: Base-Base interactions energy: -1204.490 where: short stacking energy: -495.813 Base-Backbone interact. energy: -1.538 local terms energy: -469.324411 where: bonds (distance) C4'-P energy: -86.216 bonds (distance) P-C4' energy: -105.555 flat angles C4'-P-C4' energy: -109.764 flat angles P-C4'-P energy: -51.879 tors. eta vs tors. theta energy: -115.910 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: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1518.291568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.291568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.063206 (E_RNA) where: Base-Base interactions energy: -1111.941 where: short stacking energy: -479.729 Base-Backbone interact. energy: 2.997 local terms energy: -422.119275 where: bonds (distance) C4'-P energy: -87.165 bonds (distance) P-C4' energy: -89.386 flat angles C4'-P-C4' energy: -93.055 flat angles P-C4'-P energy: -54.176 tors. eta vs tors. theta energy: -98.337 Dist. restrs. and SS energy: 12.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1510.061718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.061718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.496593 (E_RNA) where: Base-Base interactions energy: -1041.359 where: short stacking energy: -458.044 Base-Backbone interact. energy: 2.291 local terms energy: -480.428451 where: bonds (distance) C4'-P energy: -77.529 bonds (distance) P-C4' energy: -93.396 flat angles C4'-P-C4' energy: -110.115 flat angles P-C4'-P energy: -68.548 tors. eta vs tors. theta energy: -130.840 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2184.516361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.516361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.080894 (E_RNA) where: Base-Base interactions energy: -1566.808 where: short stacking energy: -663.417 Base-Backbone interact. energy: -3.232 local terms energy: -617.041148 where: bonds (distance) C4'-P energy: -107.523 bonds (distance) P-C4' energy: -117.494 flat angles C4'-P-C4' energy: -121.937 flat angles P-C4'-P energy: -89.184 tors. eta vs tors. theta energy: -180.903 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: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2093.347981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.347981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.569102 (E_RNA) where: Base-Base interactions energy: -1523.711 where: short stacking energy: -625.743 Base-Backbone interact. energy: -0.168 local terms energy: -581.690764 where: bonds (distance) C4'-P energy: -91.673 bonds (distance) P-C4' energy: -111.336 flat angles C4'-P-C4' energy: -127.746 flat angles P-C4'-P energy: -81.949 tors. eta vs tors. theta energy: -168.986 Dist. restrs. and SS energy: 12.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2088.285247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.285247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.150931 (E_RNA) where: Base-Base interactions energy: -1519.555 where: short stacking energy: -617.171 Base-Backbone interact. energy: 0.062 local terms energy: -573.657970 where: bonds (distance) C4'-P energy: -94.896 bonds (distance) P-C4' energy: -102.597 flat angles C4'-P-C4' energy: -125.047 flat angles P-C4'-P energy: -84.421 tors. eta vs tors. theta energy: -166.697 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1977.712721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.712721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.514607 (E_RNA) where: Base-Base interactions energy: -1415.654 where: short stacking energy: -570.962 Base-Backbone interact. energy: -2.856 local terms energy: -564.005153 where: bonds (distance) C4'-P energy: -108.923 bonds (distance) P-C4' energy: -110.263 flat angles C4'-P-C4' energy: -111.884 flat angles P-C4'-P energy: -75.747 tors. eta vs tors. theta energy: -157.188 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: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1996.560571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.560571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.366524 (E_RNA) where: Base-Base interactions energy: -1471.699 where: short stacking energy: -604.524 Base-Backbone interact. energy: -2.055 local terms energy: -526.613226 where: bonds (distance) C4'-P energy: -85.478 bonds (distance) P-C4' energy: -93.067 flat angles C4'-P-C4' energy: -114.819 flat angles P-C4'-P energy: -76.649 tors. eta vs tors. theta energy: -156.600 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1890.237943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.237943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.516821 (E_RNA) where: Base-Base interactions energy: -1356.677 where: short stacking energy: -571.556 Base-Backbone interact. energy: 1.281 local terms energy: -539.120971 where: bonds (distance) C4'-P energy: -95.588 bonds (distance) P-C4' energy: -96.226 flat angles C4'-P-C4' energy: -124.631 flat angles P-C4'-P energy: -73.139 tors. eta vs tors. theta energy: -149.538 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: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1779.361952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.361952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.036414 (E_RNA) where: Base-Base interactions energy: -1329.811 where: short stacking energy: -521.815 Base-Backbone interact. energy: -0.674 local terms energy: -459.551908 where: bonds (distance) C4'-P energy: -80.304 bonds (distance) P-C4' energy: -87.481 flat angles C4'-P-C4' energy: -99.584 flat angles P-C4'-P energy: -71.325 tors. eta vs tors. theta energy: -120.858 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1668.646451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.646451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.296163 (E_RNA) where: Base-Base interactions energy: -1186.474 where: short stacking energy: -504.471 Base-Backbone interact. energy: -3.907 local terms energy: -488.915228 where: bonds (distance) C4'-P energy: -85.206 bonds (distance) P-C4' energy: -99.867 flat angles C4'-P-C4' energy: -120.018 flat angles P-C4'-P energy: -64.959 tors. eta vs tors. theta energy: -118.865 Dist. restrs. and SS energy: 10.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1520.508993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.508993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.044412 (E_RNA) where: Base-Base interactions energy: -1097.547 where: short stacking energy: -483.399 Base-Backbone interact. energy: 2.581 local terms energy: -438.077773 where: bonds (distance) C4'-P energy: -87.113 bonds (distance) P-C4' energy: -84.698 flat angles C4'-P-C4' energy: -98.845 flat angles P-C4'-P energy: -55.377 tors. eta vs tors. theta energy: -112.045 Dist. restrs. and SS energy: 12.535 (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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1493.086945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.086945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.847580 (E_RNA) where: Base-Base interactions energy: -1049.914 where: short stacking energy: -429.080 Base-Backbone interact. energy: -1.809 local terms energy: -452.124709 where: bonds (distance) C4'-P energy: -72.817 bonds (distance) P-C4' energy: -98.136 flat angles C4'-P-C4' energy: -106.485 flat angles P-C4'-P energy: -64.378 tors. eta vs tors. theta energy: -110.308 Dist. restrs. and SS energy: 10.761 (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: 187 Temperature: 0.900000 Total energy: -2213.819795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.819795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.668651 (E_RNA) where: Base-Base interactions energy: -1607.454 where: short stacking energy: -672.619 Base-Backbone interact. energy: -1.180 local terms energy: -608.035413 where: bonds (distance) C4'-P energy: -114.447 bonds (distance) P-C4' energy: -108.996 flat angles C4'-P-C4' energy: -126.837 flat angles P-C4'-P energy: -85.214 tors. eta vs tors. theta energy: -172.542 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2058.598217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.598217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.357220 (E_RNA) where: Base-Base interactions energy: -1481.840 where: short stacking energy: -596.221 Base-Backbone interact. energy: -2.278 local terms energy: -585.239886 where: bonds (distance) C4'-P energy: -116.592 bonds (distance) P-C4' energy: -97.861 flat angles C4'-P-C4' energy: -119.269 flat angles P-C4'-P energy: -90.969 tors. eta vs tors. theta energy: -160.549 Dist. restrs. and SS energy: 10.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2043.343581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.343581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.065355 (E_RNA) where: Base-Base interactions energy: -1478.153 where: short stacking energy: -608.146 Base-Backbone interact. energy: 1.117 local terms energy: -571.028887 where: bonds (distance) C4'-P energy: -104.352 bonds (distance) P-C4' energy: -105.730 flat angles C4'-P-C4' energy: -115.844 flat angles P-C4'-P energy: -79.945 tors. eta vs tors. theta energy: -165.158 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2019.760125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.760125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.794290 (E_RNA) where: Base-Base interactions energy: -1457.313 where: short stacking energy: -593.322 Base-Backbone interact. energy: -3.067 local terms energy: -562.414903 where: bonds (distance) C4'-P energy: -103.743 bonds (distance) P-C4' energy: -105.113 flat angles C4'-P-C4' energy: -122.701 flat angles P-C4'-P energy: -79.779 tors. eta vs tors. theta energy: -151.079 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: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1924.538657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.538657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.735134 (E_RNA) where: Base-Base interactions energy: -1383.992 where: short stacking energy: -546.684 Base-Backbone interact. energy: 1.658 local terms energy: -547.401311 where: bonds (distance) C4'-P energy: -79.674 bonds (distance) P-C4' energy: -110.790 flat angles C4'-P-C4' energy: -112.318 flat angles P-C4'-P energy: -84.774 tors. eta vs tors. theta energy: -159.845 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: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1874.335877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.335877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.773653 (E_RNA) where: Base-Base interactions energy: -1345.184 where: short stacking energy: -547.972 Base-Backbone interact. energy: -3.279 local terms energy: -530.310802 where: bonds (distance) C4'-P energy: -87.249 bonds (distance) P-C4' energy: -106.032 flat angles C4'-P-C4' energy: -120.630 flat angles P-C4'-P energy: -65.344 tors. eta vs tors. theta energy: -151.056 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1770.617750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.617750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.344844 (E_RNA) where: Base-Base interactions energy: -1302.260 where: short stacking energy: -519.706 Base-Backbone interact. energy: 2.859 local terms energy: -480.944282 where: bonds (distance) C4'-P energy: -90.958 bonds (distance) P-C4' energy: -98.425 flat angles C4'-P-C4' energy: -108.155 flat angles P-C4'-P energy: -66.711 tors. eta vs tors. theta energy: -116.695 Dist. restrs. and SS energy: 9.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1660.169703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.169703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.359055 (E_RNA) where: Base-Base interactions energy: -1198.690 where: short stacking energy: -501.796 Base-Backbone interact. energy: 1.973 local terms energy: -473.642230 where: bonds (distance) C4'-P energy: -92.298 bonds (distance) P-C4' energy: -92.664 flat angles C4'-P-C4' energy: -105.687 flat angles P-C4'-P energy: -63.697 tors. eta vs tors. theta energy: -119.296 Dist. restrs. and SS energy: 10.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1556.106429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.106429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.608026 (E_RNA) where: Base-Base interactions energy: -1134.811 where: short stacking energy: -487.691 Base-Backbone interact. energy: 2.072 local terms energy: -435.868492 where: bonds (distance) C4'-P energy: -90.869 bonds (distance) P-C4' energy: -87.815 flat angles C4'-P-C4' energy: -90.735 flat angles P-C4'-P energy: -50.983 tors. eta vs tors. theta energy: -115.466 Dist. restrs. and SS energy: 12.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1527.949866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.949866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.685977 (E_RNA) where: Base-Base interactions energy: -1115.291 where: short stacking energy: -473.215 Base-Backbone interact. energy: -0.918 local terms energy: -419.477035 where: bonds (distance) C4'-P energy: -87.036 bonds (distance) P-C4' energy: -87.778 flat angles C4'-P-C4' energy: -93.102 flat angles P-C4'-P energy: -54.534 tors. eta vs tors. theta energy: -97.028 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2214.897430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.897430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.974963 (E_RNA) where: Base-Base interactions energy: -1593.194 where: short stacking energy: -672.206 Base-Backbone interact. energy: -1.660 local terms energy: -623.120484 where: bonds (distance) C4'-P energy: -112.111 bonds (distance) P-C4' energy: -117.309 flat angles C4'-P-C4' energy: -125.114 flat angles P-C4'-P energy: -86.768 tors. eta vs tors. theta energy: -181.818 Dist. restrs. and SS energy: 3.078 (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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2080.026904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.026904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.553532 (E_RNA) where: Base-Base interactions energy: -1480.822 where: short stacking energy: -615.037 Base-Backbone interact. energy: -2.889 local terms energy: -608.842798 where: bonds (distance) C4'-P energy: -117.825 bonds (distance) P-C4' energy: -112.082 flat angles C4'-P-C4' energy: -125.927 flat angles P-C4'-P energy: -82.457 tors. eta vs tors. theta energy: -170.551 Dist. restrs. and SS energy: 12.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2104.077857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.077857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.363483 (E_RNA) where: Base-Base interactions energy: -1499.781 where: short stacking energy: -618.001 Base-Backbone interact. energy: -3.773 local terms energy: -605.809901 where: bonds (distance) C4'-P energy: -108.108 bonds (distance) P-C4' energy: -108.380 flat angles C4'-P-C4' energy: -130.681 flat angles P-C4'-P energy: -93.167 tors. eta vs tors. theta energy: -165.474 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1998.850537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.850537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.419493 (E_RNA) where: Base-Base interactions energy: -1431.463 where: short stacking energy: -605.386 Base-Backbone interact. energy: -3.616 local terms energy: -569.340619 where: bonds (distance) C4'-P energy: -113.683 bonds (distance) P-C4' energy: -90.438 flat angles C4'-P-C4' energy: -119.160 flat angles P-C4'-P energy: -85.117 tors. eta vs tors. theta energy: -160.941 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1955.176475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.176475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.193411 (E_RNA) where: Base-Base interactions energy: -1396.934 where: short stacking energy: -600.310 Base-Backbone interact. energy: -1.195 local terms energy: -561.065171 where: bonds (distance) C4'-P energy: -99.469 bonds (distance) P-C4' energy: -88.472 flat angles C4'-P-C4' energy: -127.492 flat angles P-C4'-P energy: -85.859 tors. eta vs tors. theta energy: -159.773 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1861.646503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.646503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.952183 (E_RNA) where: Base-Base interactions energy: -1314.680 where: short stacking energy: -542.582 Base-Backbone interact. energy: -1.232 local terms energy: -552.040164 where: bonds (distance) C4'-P energy: -102.089 bonds (distance) P-C4' energy: -111.919 flat angles C4'-P-C4' energy: -121.002 flat angles P-C4'-P energy: -66.296 tors. eta vs tors. theta energy: -150.734 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: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1699.785514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.785514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.433942 (E_RNA) where: Base-Base interactions energy: -1208.463 where: short stacking energy: -494.406 Base-Backbone interact. energy: -2.373 local terms energy: -497.598130 where: bonds (distance) C4'-P energy: -95.119 bonds (distance) P-C4' energy: -99.717 flat angles C4'-P-C4' energy: -104.587 flat angles P-C4'-P energy: -58.635 tors. eta vs tors. theta energy: -139.540 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1763.311216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.311216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.726546 (E_RNA) where: Base-Base interactions energy: -1304.902 where: short stacking energy: -517.795 Base-Backbone interact. energy: 3.844 local terms energy: -469.668611 where: bonds (distance) C4'-P energy: -94.433 bonds (distance) P-C4' energy: -73.166 flat angles C4'-P-C4' energy: -109.159 flat angles P-C4'-P energy: -56.638 tors. eta vs tors. theta energy: -136.273 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1516.233557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.233557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.415782 (E_RNA) where: Base-Base interactions energy: -1088.544 where: short stacking energy: -458.855 Base-Backbone interact. energy: 2.736 local terms energy: -448.607459 where: bonds (distance) C4'-P energy: -81.078 bonds (distance) P-C4' energy: -99.563 flat angles C4'-P-C4' energy: -109.180 flat angles P-C4'-P energy: -58.515 tors. eta vs tors. theta energy: -100.271 Dist. restrs. and SS energy: 18.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1500.004813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.004813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.551223 (E_RNA) where: Base-Base interactions energy: -1097.991 where: short stacking energy: -450.991 Base-Backbone interact. energy: 4.535 local terms energy: -411.094890 where: bonds (distance) C4'-P energy: -67.858 bonds (distance) P-C4' energy: -80.475 flat angles C4'-P-C4' energy: -106.190 flat angles P-C4'-P energy: -61.320 tors. eta vs tors. theta energy: -95.251 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2223.081636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.081636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.282453 (E_RNA) where: Base-Base interactions energy: -1611.583 where: short stacking energy: -677.255 Base-Backbone interact. energy: -2.630 local terms energy: -612.069865 where: bonds (distance) C4'-P energy: -107.595 bonds (distance) P-C4' energy: -113.379 flat angles C4'-P-C4' energy: -126.238 flat angles P-C4'-P energy: -82.660 tors. eta vs tors. theta energy: -182.197 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: 189 Temperature: 0.950000 Total energy: -2117.310211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.310211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.024658 (E_RNA) where: Base-Base interactions energy: -1518.156 where: short stacking energy: -588.894 Base-Backbone interact. energy: -1.676 local terms energy: -602.192545 where: bonds (distance) C4'-P energy: -97.664 bonds (distance) P-C4' energy: -122.328 flat angles C4'-P-C4' energy: -131.475 flat angles P-C4'-P energy: -91.844 tors. eta vs tors. theta energy: -158.882 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2027.018737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.018737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.515814 (E_RNA) where: Base-Base interactions energy: -1467.537 where: short stacking energy: -592.539 Base-Backbone interact. energy: 3.041 local terms energy: -578.019959 where: bonds (distance) C4'-P energy: -100.279 bonds (distance) P-C4' energy: -104.679 flat angles C4'-P-C4' energy: -131.734 flat angles P-C4'-P energy: -77.534 tors. eta vs tors. theta energy: -163.793 Dist. restrs. and SS energy: 15.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2025.167912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.167912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.198791 (E_RNA) where: Base-Base interactions energy: -1443.455 where: short stacking energy: -600.240 Base-Backbone interact. energy: -2.025 local terms energy: -582.717860 where: bonds (distance) C4'-P energy: -105.944 bonds (distance) P-C4' energy: -103.654 flat angles C4'-P-C4' energy: -126.911 flat angles P-C4'-P energy: -83.641 tors. eta vs tors. theta energy: -162.568 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1932.579570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.579570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.025795 (E_RNA) where: Base-Base interactions energy: -1391.343 where: short stacking energy: -585.385 Base-Backbone interact. energy: 0.642 local terms energy: -546.324417 where: bonds (distance) C4'-P energy: -87.441 bonds (distance) P-C4' energy: -101.141 flat angles C4'-P-C4' energy: -121.399 flat angles P-C4'-P energy: -74.822 tors. eta vs tors. theta energy: -161.521 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1780.537337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.537337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.532066 (E_RNA) where: Base-Base interactions energy: -1274.513 where: short stacking energy: -544.025 Base-Backbone interact. energy: -3.009 local terms energy: -512.009543 where: bonds (distance) C4'-P energy: -86.270 bonds (distance) P-C4' energy: -94.861 flat angles C4'-P-C4' energy: -107.052 flat angles P-C4'-P energy: -77.645 tors. eta vs tors. theta energy: -146.181 Dist. restrs. and SS energy: 8.995 (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: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1852.746303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.746303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.999040 (E_RNA) where: Base-Base interactions energy: -1357.110 where: short stacking energy: -552.223 Base-Backbone interact. energy: -2.459 local terms energy: -502.429638 where: bonds (distance) C4'-P energy: -87.800 bonds (distance) P-C4' energy: -88.409 flat angles C4'-P-C4' energy: -116.106 flat angles P-C4'-P energy: -62.315 tors. eta vs tors. theta energy: -147.799 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1749.512159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.512159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.977344 (E_RNA) where: Base-Base interactions energy: -1281.813 where: short stacking energy: -524.048 Base-Backbone interact. energy: -2.941 local terms energy: -476.223611 where: bonds (distance) C4'-P energy: -103.445 bonds (distance) P-C4' energy: -84.645 flat angles C4'-P-C4' energy: -94.594 flat angles P-C4'-P energy: -58.142 tors. eta vs tors. theta energy: -135.398 Dist. restrs. and SS energy: 11.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1545.651645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.651645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.615347 (E_RNA) where: Base-Base interactions energy: -1109.929 where: short stacking energy: -434.411 Base-Backbone interact. energy: -0.581 local terms energy: -446.105274 where: bonds (distance) C4'-P energy: -92.537 bonds (distance) P-C4' energy: -96.402 flat angles C4'-P-C4' energy: -106.481 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -102.713 Dist. restrs. and SS energy: 10.964 (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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1479.100423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.100423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.300581 (E_RNA) where: Base-Base interactions energy: -1032.424 where: short stacking energy: -428.441 Base-Backbone interact. energy: -1.481 local terms energy: -450.395668 where: bonds (distance) C4'-P energy: -79.806 bonds (distance) P-C4' energy: -79.534 flat angles C4'-P-C4' energy: -111.562 flat angles P-C4'-P energy: -76.652 tors. eta vs tors. theta energy: -102.842 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2215.100940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.100940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.113302 (E_RNA) where: Base-Base interactions energy: -1605.937 where: short stacking energy: -679.687 Base-Backbone interact. energy: -2.841 local terms energy: -610.335458 where: bonds (distance) C4'-P energy: -110.218 bonds (distance) P-C4' energy: -108.024 flat angles C4'-P-C4' energy: -133.387 flat angles P-C4'-P energy: -76.433 tors. eta vs tors. theta energy: -182.275 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2133.617052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.617052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.620814 (E_RNA) where: Base-Base interactions energy: -1550.847 where: short stacking energy: -639.357 Base-Backbone interact. energy: -2.831 local terms energy: -584.943225 where: bonds (distance) C4'-P energy: -99.577 bonds (distance) P-C4' energy: -106.659 flat angles C4'-P-C4' energy: -135.070 flat angles P-C4'-P energy: -81.283 tors. eta vs tors. theta energy: -162.355 Dist. restrs. and SS energy: 5.004 (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: 190 Temperature: 1.000000 Total energy: -2047.426135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.426135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.401719 (E_RNA) where: Base-Base interactions energy: -1507.990 where: short stacking energy: -609.088 Base-Backbone interact. energy: -2.616 local terms energy: -550.795396 where: bonds (distance) C4'-P energy: -108.093 bonds (distance) P-C4' energy: -95.966 flat angles C4'-P-C4' energy: -117.343 flat angles P-C4'-P energy: -70.721 tors. eta vs tors. theta energy: -158.672 Dist. restrs. and SS energy: 13.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1975.354623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.354623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.195317 (E_RNA) where: Base-Base interactions energy: -1380.045 where: short stacking energy: -581.656 Base-Backbone interact. energy: -1.918 local terms energy: -596.232195 where: bonds (distance) C4'-P energy: -129.140 bonds (distance) P-C4' energy: -117.286 flat angles C4'-P-C4' energy: -113.068 flat angles P-C4'-P energy: -79.614 tors. eta vs tors. theta energy: -157.124 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1943.109241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.109241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.664787 (E_RNA) where: Base-Base interactions energy: -1407.392 where: short stacking energy: -579.009 Base-Backbone interact. energy: -1.486 local terms energy: -537.786843 where: bonds (distance) C4'-P energy: -88.591 bonds (distance) P-C4' energy: -99.349 flat angles C4'-P-C4' energy: -121.590 flat angles P-C4'-P energy: -69.887 tors. eta vs tors. theta energy: -158.369 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1779.923325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.923325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.109511 (E_RNA) where: Base-Base interactions energy: -1265.493 where: short stacking energy: -519.837 Base-Backbone interact. energy: 0.173 local terms energy: -521.789938 where: bonds (distance) C4'-P energy: -101.021 bonds (distance) P-C4' energy: -106.173 flat angles C4'-P-C4' energy: -118.476 flat angles P-C4'-P energy: -62.028 tors. eta vs tors. theta energy: -134.092 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1845.427698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.427698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.174338 (E_RNA) where: Base-Base interactions energy: -1359.281 where: short stacking energy: -555.976 Base-Backbone interact. energy: -3.224 local terms energy: -487.669024 where: bonds (distance) C4'-P energy: -92.105 bonds (distance) P-C4' energy: -78.698 flat angles C4'-P-C4' energy: -104.055 flat angles P-C4'-P energy: -62.223 tors. eta vs tors. theta energy: -150.587 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: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1726.065021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.065021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.465123 (E_RNA) where: Base-Base interactions energy: -1255.135 where: short stacking energy: -494.341 Base-Backbone interact. energy: -0.116 local terms energy: -485.214735 where: bonds (distance) C4'-P energy: -95.315 bonds (distance) P-C4' energy: -90.194 flat angles C4'-P-C4' energy: -109.299 flat angles P-C4'-P energy: -68.441 tors. eta vs tors. theta energy: -121.965 Dist. restrs. and SS energy: 14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1500.985862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.985862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.622510 (E_RNA) where: Base-Base interactions energy: -1060.750 where: short stacking energy: -432.539 Base-Backbone interact. energy: -1.664 local terms energy: -445.208607 where: bonds (distance) C4'-P energy: -88.600 bonds (distance) P-C4' energy: -102.083 flat angles C4'-P-C4' energy: -91.329 flat angles P-C4'-P energy: -69.532 tors. eta vs tors. theta energy: -93.665 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1509.512225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.512225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.150731 (E_RNA) where: Base-Base interactions energy: -1096.705 where: short stacking energy: -438.118 Base-Backbone interact. energy: 2.542 local terms energy: -424.987397 where: bonds (distance) C4'-P energy: -70.666 bonds (distance) P-C4' energy: -98.944 flat angles C4'-P-C4' energy: -106.191 flat angles P-C4'-P energy: -51.137 tors. eta vs tors. theta energy: -98.051 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2219.282718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.282718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.841456 (E_RNA) where: Base-Base interactions energy: -1598.324 where: short stacking energy: -678.242 Base-Backbone interact. energy: -0.584 local terms energy: -624.933596 where: bonds (distance) C4'-P energy: -115.120 bonds (distance) P-C4' energy: -110.530 flat angles C4'-P-C4' energy: -129.463 flat angles P-C4'-P energy: -91.769 tors. eta vs tors. theta energy: -178.053 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2129.942617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.942617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.947494 (E_RNA) where: Base-Base interactions energy: -1548.541 where: short stacking energy: -622.839 Base-Backbone interact. energy: 4.309 local terms energy: -589.715144 where: bonds (distance) C4'-P energy: -104.041 bonds (distance) P-C4' energy: -110.799 flat angles C4'-P-C4' energy: -135.370 flat angles P-C4'-P energy: -74.538 tors. eta vs tors. theta energy: -164.967 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: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2046.808774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.808774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.120795 (E_RNA) where: Base-Base interactions energy: -1490.072 where: short stacking energy: -606.687 Base-Backbone interact. energy: -2.893 local terms energy: -568.155465 where: bonds (distance) C4'-P energy: -115.525 bonds (distance) P-C4' energy: -104.933 flat angles C4'-P-C4' energy: -120.709 flat angles P-C4'-P energy: -76.052 tors. eta vs tors. theta energy: -150.937 Dist. restrs. and SS energy: 14.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1965.534395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.534395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.334066 (E_RNA) where: Base-Base interactions energy: -1401.375 where: short stacking energy: -574.402 Base-Backbone interact. energy: -2.570 local terms energy: -567.389330 where: bonds (distance) C4'-P energy: -109.232 bonds (distance) P-C4' energy: -107.642 flat angles C4'-P-C4' energy: -121.158 flat angles P-C4'-P energy: -76.465 tors. eta vs tors. theta energy: -152.893 Dist. restrs. and SS energy: 5.800 (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: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1961.233660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.233660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.230365 (E_RNA) where: Base-Base interactions energy: -1422.572 where: short stacking energy: -581.667 Base-Backbone interact. energy: -1.405 local terms energy: -540.253558 where: bonds (distance) C4'-P energy: -93.107 bonds (distance) P-C4' energy: -104.541 flat angles C4'-P-C4' energy: -113.941 flat angles P-C4'-P energy: -75.502 tors. eta vs tors. theta energy: -153.163 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: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1879.679760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.679760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.164241 (E_RNA) where: Base-Base interactions energy: -1365.292 where: short stacking energy: -582.022 Base-Backbone interact. energy: 1.576 local terms energy: -518.447542 where: bonds (distance) C4'-P energy: -91.518 bonds (distance) P-C4' energy: -97.551 flat angles C4'-P-C4' energy: -111.862 flat angles P-C4'-P energy: -66.554 tors. eta vs tors. theta energy: -150.962 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: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1764.969690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.969690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.284513 (E_RNA) where: Base-Base interactions energy: -1272.241 where: short stacking energy: -525.660 Base-Backbone interact. energy: -6.040 local terms energy: -500.003574 where: bonds (distance) C4'-P energy: -89.605 bonds (distance) P-C4' energy: -96.959 flat angles C4'-P-C4' energy: -105.657 flat angles P-C4'-P energy: -76.680 tors. eta vs tors. theta energy: -131.103 Dist. restrs. and SS energy: 13.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1694.413132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.413132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.531295 (E_RNA) where: Base-Base interactions energy: -1221.572 where: short stacking energy: -476.665 Base-Backbone interact. energy: -3.429 local terms energy: -477.529932 where: bonds (distance) C4'-P energy: -90.998 bonds (distance) P-C4' energy: -109.596 flat angles C4'-P-C4' energy: -98.961 flat angles P-C4'-P energy: -69.806 tors. eta vs tors. theta energy: -108.169 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1536.910264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.910264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.053406 (E_RNA) where: Base-Base interactions energy: -1081.090 where: short stacking energy: -451.915 Base-Backbone interact. energy: 0.809 local terms energy: -464.772206 where: bonds (distance) C4'-P energy: -98.911 bonds (distance) P-C4' energy: -102.728 flat angles C4'-P-C4' energy: -95.980 flat angles P-C4'-P energy: -57.048 tors. eta vs tors. theta energy: -110.104 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1571.571297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.571297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.068221 (E_RNA) where: Base-Base interactions energy: -1148.008 where: short stacking energy: -472.068 Base-Backbone interact. energy: -0.134 local terms energy: -429.926677 where: bonds (distance) C4'-P energy: -93.048 bonds (distance) P-C4' energy: -79.303 flat angles C4'-P-C4' energy: -76.026 flat angles P-C4'-P energy: -67.421 tors. eta vs tors. theta energy: -114.129 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2221.105110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.105110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.744944 (E_RNA) where: Base-Base interactions energy: -1585.888 where: short stacking energy: -649.627 Base-Backbone interact. energy: -2.901 local terms energy: -635.956322 where: bonds (distance) C4'-P energy: -111.711 bonds (distance) P-C4' energy: -112.140 flat angles C4'-P-C4' energy: -135.265 flat angles P-C4'-P energy: -95.828 tors. eta vs tors. theta energy: -181.012 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2117.829883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.829883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.705890 (E_RNA) where: Base-Base interactions energy: -1548.315 where: short stacking energy: -600.317 Base-Backbone interact. energy: -1.093 local terms energy: -572.297974 where: bonds (distance) C4'-P energy: -93.660 bonds (distance) P-C4' energy: -113.058 flat angles C4'-P-C4' energy: -124.950 flat angles P-C4'-P energy: -92.292 tors. eta vs tors. theta energy: -148.338 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2048.508882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.508882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.172839 (E_RNA) where: Base-Base interactions energy: -1480.139 where: short stacking energy: -609.931 Base-Backbone interact. energy: -2.286 local terms energy: -577.746912 where: bonds (distance) C4'-P energy: -109.061 bonds (distance) P-C4' energy: -103.959 flat angles C4'-P-C4' energy: -128.872 flat angles P-C4'-P energy: -80.889 tors. eta vs tors. theta energy: -154.966 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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2003.942893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.942893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.189643 (E_RNA) where: Base-Base interactions energy: -1440.177 where: short stacking energy: -604.257 Base-Backbone interact. energy: -4.740 local terms energy: -564.272541 where: bonds (distance) C4'-P energy: -108.176 bonds (distance) P-C4' energy: -89.168 flat angles C4'-P-C4' energy: -126.267 flat angles P-C4'-P energy: -73.317 tors. eta vs tors. theta energy: -167.345 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1935.068325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.068325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.571390 (E_RNA) where: Base-Base interactions energy: -1386.405 where: short stacking energy: -590.983 Base-Backbone interact. energy: 2.302 local terms energy: -557.468103 where: bonds (distance) C4'-P energy: -101.912 bonds (distance) P-C4' energy: -103.104 flat angles C4'-P-C4' energy: -118.434 flat angles P-C4'-P energy: -70.998 tors. eta vs tors. theta energy: -163.021 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1884.316922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.316922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.900951 (E_RNA) where: Base-Base interactions energy: -1359.881 where: short stacking energy: -540.362 Base-Backbone interact. energy: -2.380 local terms energy: -533.640718 where: bonds (distance) C4'-P energy: -85.892 bonds (distance) P-C4' energy: -111.351 flat angles C4'-P-C4' energy: -121.675 flat angles P-C4'-P energy: -74.175 tors. eta vs tors. theta energy: -140.547 Dist. restrs. and SS energy: 11.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1731.016583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.016583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.702120 (E_RNA) where: Base-Base interactions energy: -1249.486 where: short stacking energy: -508.881 Base-Backbone interact. energy: -2.434 local terms energy: -485.782505 where: bonds (distance) C4'-P energy: -78.180 bonds (distance) P-C4' energy: -94.144 flat angles C4'-P-C4' energy: -118.107 flat angles P-C4'-P energy: -65.073 tors. eta vs tors. theta energy: -130.280 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1733.935719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.935719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.046092 (E_RNA) where: Base-Base interactions energy: -1269.993 where: short stacking energy: -513.985 Base-Backbone interact. energy: 8.310 local terms energy: -485.363444 where: bonds (distance) C4'-P energy: -73.999 bonds (distance) P-C4' energy: -105.762 flat angles C4'-P-C4' energy: -99.225 flat angles P-C4'-P energy: -73.737 tors. eta vs tors. theta energy: -132.642 Dist. restrs. and SS energy: 13.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1544.125560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.125560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.771410 (E_RNA) where: Base-Base interactions energy: -1132.198 where: short stacking energy: -456.470 Base-Backbone interact. energy: -1.666 local terms energy: -417.907150 where: bonds (distance) C4'-P energy: -74.669 bonds (distance) P-C4' energy: -80.108 flat angles C4'-P-C4' energy: -99.744 flat angles P-C4'-P energy: -55.404 tors. eta vs tors. theta energy: -107.982 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1515.576049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.576049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.300352 (E_RNA) where: Base-Base interactions energy: -1064.367 where: short stacking energy: -422.867 Base-Backbone interact. energy: -4.180 local terms energy: -452.753430 where: bonds (distance) C4'-P energy: -85.567 bonds (distance) P-C4' energy: -91.190 flat angles C4'-P-C4' energy: -109.031 flat angles P-C4'-P energy: -72.237 tors. eta vs tors. theta energy: -94.729 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2196.069627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.069627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.380254 (E_RNA) where: Base-Base interactions energy: -1591.202 where: short stacking energy: -657.802 Base-Backbone interact. energy: -0.651 local terms energy: -607.527098 where: bonds (distance) C4'-P energy: -118.184 bonds (distance) P-C4' energy: -98.443 flat angles C4'-P-C4' energy: -129.325 flat angles P-C4'-P energy: -87.390 tors. eta vs tors. theta energy: -174.185 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2119.071216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.071216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.332514 (E_RNA) where: Base-Base interactions energy: -1546.389 where: short stacking energy: -636.010 Base-Backbone interact. energy: -2.950 local terms energy: -574.993617 where: bonds (distance) C4'-P energy: -110.211 bonds (distance) P-C4' energy: -107.533 flat angles C4'-P-C4' energy: -119.137 flat angles P-C4'-P energy: -78.671 tors. eta vs tors. theta energy: -159.441 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2077.581537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.581537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.456653 (E_RNA) where: Base-Base interactions energy: -1506.232 where: short stacking energy: -618.888 Base-Backbone interact. energy: -0.603 local terms energy: -581.621810 where: bonds (distance) C4'-P energy: -107.457 bonds (distance) P-C4' energy: -96.501 flat angles C4'-P-C4' energy: -125.523 flat angles P-C4'-P energy: -85.124 tors. eta vs tors. theta energy: -167.016 Dist. restrs. and SS energy: 10.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1968.743026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.743026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.774366 (E_RNA) where: Base-Base interactions energy: -1419.083 where: short stacking energy: -585.520 Base-Backbone interact. energy: -1.643 local terms energy: -552.048769 where: bonds (distance) C4'-P energy: -104.487 bonds (distance) P-C4' energy: -104.791 flat angles C4'-P-C4' energy: -113.522 flat angles P-C4'-P energy: -68.513 tors. eta vs tors. theta energy: -160.735 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1936.662866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.662866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.724646 (E_RNA) where: Base-Base interactions energy: -1415.287 where: short stacking energy: -586.435 Base-Backbone interact. energy: -1.673 local terms energy: -526.764432 where: bonds (distance) C4'-P energy: -92.818 bonds (distance) P-C4' energy: -89.462 flat angles C4'-P-C4' energy: -114.171 flat angles P-C4'-P energy: -70.856 tors. eta vs tors. theta energy: -159.457 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1879.358777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.358777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.716600 (E_RNA) where: Base-Base interactions energy: -1395.724 where: short stacking energy: -585.672 Base-Backbone interact. energy: -3.003 local terms energy: -487.989327 where: bonds (distance) C4'-P energy: -79.698 bonds (distance) P-C4' energy: -91.870 flat angles C4'-P-C4' energy: -104.344 flat angles P-C4'-P energy: -67.755 tors. eta vs tors. theta energy: -144.323 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1788.172681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.172681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.218403 (E_RNA) where: Base-Base interactions energy: -1306.317 where: short stacking energy: -497.164 Base-Backbone interact. energy: -2.505 local terms energy: -487.396597 where: bonds (distance) C4'-P energy: -90.396 bonds (distance) P-C4' energy: -107.044 flat angles C4'-P-C4' energy: -95.897 flat angles P-C4'-P energy: -64.219 tors. eta vs tors. theta energy: -129.840 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1724.989864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.989864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.360813 (E_RNA) where: Base-Base interactions energy: -1253.718 where: short stacking energy: -501.645 Base-Backbone interact. energy: -3.305 local terms energy: -477.338143 where: bonds (distance) C4'-P energy: -90.899 bonds (distance) P-C4' energy: -96.194 flat angles C4'-P-C4' energy: -98.410 flat angles P-C4'-P energy: -73.017 tors. eta vs tors. theta energy: -118.818 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1592.225564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.225564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.632736 (E_RNA) where: Base-Base interactions energy: -1143.689 where: short stacking energy: -487.800 Base-Backbone interact. energy: 2.587 local terms energy: -454.531201 where: bonds (distance) C4'-P energy: -84.972 bonds (distance) P-C4' energy: -96.595 flat angles C4'-P-C4' energy: -100.946 flat angles P-C4'-P energy: -54.614 tors. eta vs tors. theta energy: -117.405 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1465.031072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.031072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.691362 (E_RNA) where: Base-Base interactions energy: -1060.183 where: short stacking energy: -478.592 Base-Backbone interact. energy: -0.433 local terms energy: -420.075703 where: bonds (distance) C4'-P energy: -59.157 bonds (distance) P-C4' energy: -97.143 flat angles C4'-P-C4' energy: -97.128 flat angles P-C4'-P energy: -49.674 tors. eta vs tors. theta energy: -116.973 Dist. restrs. and SS energy: 15.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2206.142562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.142562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.430007 (E_RNA) where: Base-Base interactions energy: -1613.704 where: short stacking energy: -651.834 Base-Backbone interact. energy: -2.171 local terms energy: -594.555049 where: bonds (distance) C4'-P energy: -92.331 bonds (distance) P-C4' energy: -117.339 flat angles C4'-P-C4' energy: -128.923 flat angles P-C4'-P energy: -86.575 tors. eta vs tors. theta energy: -169.387 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2172.238659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.238659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.755642 (E_RNA) where: Base-Base interactions energy: -1574.981 where: short stacking energy: -659.664 Base-Backbone interact. energy: 1.858 local terms energy: -604.632833 where: bonds (distance) C4'-P energy: -111.760 bonds (distance) P-C4' energy: -95.897 flat angles C4'-P-C4' energy: -136.507 flat angles P-C4'-P energy: -86.725 tors. eta vs tors. theta energy: -173.744 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2066.763975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.763975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.031850 (E_RNA) where: Base-Base interactions energy: -1506.170 where: short stacking energy: -612.944 Base-Backbone interact. energy: -1.430 local terms energy: -571.431695 where: bonds (distance) C4'-P energy: -116.257 bonds (distance) P-C4' energy: -93.051 flat angles C4'-P-C4' energy: -119.843 flat angles P-C4'-P energy: -75.900 tors. eta vs tors. theta energy: -166.381 Dist. restrs. and SS energy: 12.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1977.782540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.782540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.160508 (E_RNA) where: Base-Base interactions energy: -1440.058 where: short stacking energy: -595.096 Base-Backbone interact. energy: -2.250 local terms energy: -539.852683 where: bonds (distance) C4'-P energy: -110.293 bonds (distance) P-C4' energy: -95.082 flat angles C4'-P-C4' energy: -97.127 flat angles P-C4'-P energy: -81.036 tors. eta vs tors. theta energy: -156.315 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1959.782159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.782159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.874312 (E_RNA) where: Base-Base interactions energy: -1400.976 where: short stacking energy: -596.484 Base-Backbone interact. energy: -1.794 local terms energy: -561.103830 where: bonds (distance) C4'-P energy: -95.940 bonds (distance) P-C4' energy: -97.760 flat angles C4'-P-C4' energy: -127.305 flat angles P-C4'-P energy: -75.711 tors. eta vs tors. theta energy: -164.388 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: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1886.162536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.162536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.122908 (E_RNA) where: Base-Base interactions energy: -1359.775 where: short stacking energy: -546.108 Base-Backbone interact. energy: -3.210 local terms energy: -529.137591 where: bonds (distance) C4'-P energy: -99.958 bonds (distance) P-C4' energy: -101.112 flat angles C4'-P-C4' energy: -115.622 flat angles P-C4'-P energy: -75.686 tors. eta vs tors. theta energy: -136.759 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1759.521963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.521963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.970123 (E_RNA) where: Base-Base interactions energy: -1236.118 where: short stacking energy: -511.408 Base-Backbone interact. energy: -1.618 local terms energy: -530.233894 where: bonds (distance) C4'-P energy: -99.290 bonds (distance) P-C4' energy: -95.216 flat angles C4'-P-C4' energy: -113.839 flat angles P-C4'-P energy: -86.435 tors. eta vs tors. theta energy: -135.455 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1733.922219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.922219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.811675 (E_RNA) where: Base-Base interactions energy: -1258.013 where: short stacking energy: -497.972 Base-Backbone interact. energy: 0.312 local terms energy: -490.111223 where: bonds (distance) C4'-P energy: -94.899 bonds (distance) P-C4' energy: -97.570 flat angles C4'-P-C4' energy: -102.902 flat angles P-C4'-P energy: -61.991 tors. eta vs tors. theta energy: -132.749 Dist. restrs. and SS energy: 13.889 (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: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1599.245686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.245686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.505823 (E_RNA) where: Base-Base interactions energy: -1158.308 where: short stacking energy: -487.382 Base-Backbone interact. energy: -2.275 local terms energy: -443.922583 where: bonds (distance) C4'-P energy: -79.941 bonds (distance) P-C4' energy: -91.699 flat angles C4'-P-C4' energy: -109.885 flat angles P-C4'-P energy: -49.956 tors. eta vs tors. theta energy: -112.441 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1520.342297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.342297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.482360 (E_RNA) where: Base-Base interactions energy: -1062.658 where: short stacking energy: -437.583 Base-Backbone interact. energy: -3.571 local terms energy: -459.253071 where: bonds (distance) C4'-P energy: -97.118 bonds (distance) P-C4' energy: -100.002 flat angles C4'-P-C4' energy: -108.350 flat angles P-C4'-P energy: -52.858 tors. eta vs tors. theta energy: -100.924 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2193.427899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.427899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.114604 (E_RNA) where: Base-Base interactions energy: -1571.994 where: short stacking energy: -642.542 Base-Backbone interact. energy: -1.802 local terms energy: -623.318490 where: bonds (distance) C4'-P energy: -126.067 bonds (distance) P-C4' energy: -113.163 flat angles C4'-P-C4' energy: -122.312 flat angles P-C4'-P energy: -81.913 tors. eta vs tors. theta energy: -179.863 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2130.497190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.497190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.784402 (E_RNA) where: Base-Base interactions energy: -1548.984 where: short stacking energy: -654.569 Base-Backbone interact. energy: -1.428 local terms energy: -585.371962 where: bonds (distance) C4'-P energy: -107.270 bonds (distance) P-C4' energy: -113.896 flat angles C4'-P-C4' energy: -121.277 flat angles P-C4'-P energy: -76.555 tors. eta vs tors. theta energy: -166.375 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: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2052.489167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.489167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.278999 (E_RNA) where: Base-Base interactions energy: -1504.935 where: short stacking energy: -591.830 Base-Backbone interact. energy: 2.703 local terms energy: -561.046696 where: bonds (distance) C4'-P energy: -97.572 bonds (distance) P-C4' energy: -101.232 flat angles C4'-P-C4' energy: -118.609 flat angles P-C4'-P energy: -83.598 tors. eta vs tors. theta energy: -160.036 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: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1984.600165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.600165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.903181 (E_RNA) where: Base-Base interactions energy: -1436.527 where: short stacking energy: -579.794 Base-Backbone interact. energy: -1.441 local terms energy: -551.935137 where: bonds (distance) C4'-P energy: -85.332 bonds (distance) P-C4' energy: -106.969 flat angles C4'-P-C4' energy: -124.132 flat angles P-C4'-P energy: -78.524 tors. eta vs tors. theta energy: -156.978 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: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1932.663055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.663055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.820140 (E_RNA) where: Base-Base interactions energy: -1398.794 where: short stacking energy: -572.979 Base-Backbone interact. energy: 2.929 local terms energy: -539.955695 where: bonds (distance) C4'-P energy: -94.320 bonds (distance) P-C4' energy: -106.368 flat angles C4'-P-C4' energy: -111.222 flat angles P-C4'-P energy: -79.940 tors. eta vs tors. theta energy: -148.105 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1850.878615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.878615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.400091 (E_RNA) where: Base-Base interactions energy: -1340.447 where: short stacking energy: -548.123 Base-Backbone interact. energy: 0.129 local terms energy: -518.082422 where: bonds (distance) C4'-P energy: -99.798 bonds (distance) P-C4' energy: -104.079 flat angles C4'-P-C4' energy: -111.427 flat angles P-C4'-P energy: -64.324 tors. eta vs tors. theta energy: -138.455 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: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1762.863081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.863081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.215973 (E_RNA) where: Base-Base interactions energy: -1257.357 where: short stacking energy: -539.786 Base-Backbone interact. energy: -3.886 local terms energy: -505.972893 where: bonds (distance) C4'-P energy: -79.018 bonds (distance) P-C4' energy: -102.106 flat angles C4'-P-C4' energy: -114.960 flat angles P-C4'-P energy: -66.070 tors. eta vs tors. theta energy: -143.818 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1762.344252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.344252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.112814 (E_RNA) where: Base-Base interactions energy: -1274.928 where: short stacking energy: -506.341 Base-Backbone interact. energy: -2.862 local terms energy: -495.322694 where: bonds (distance) C4'-P energy: -98.320 bonds (distance) P-C4' energy: -95.498 flat angles C4'-P-C4' energy: -102.502 flat angles P-C4'-P energy: -66.509 tors. eta vs tors. theta energy: -132.494 Dist. restrs. and SS energy: 10.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1600.177348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.177348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.029518 (E_RNA) where: Base-Base interactions energy: -1150.658 where: short stacking energy: -472.408 Base-Backbone interact. energy: -0.315 local terms energy: -457.056493 where: bonds (distance) C4'-P energy: -86.284 bonds (distance) P-C4' energy: -84.764 flat angles C4'-P-C4' energy: -101.475 flat angles P-C4'-P energy: -65.308 tors. eta vs tors. theta energy: -119.226 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: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1526.418213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.418213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.881633 (E_RNA) where: Base-Base interactions energy: -1116.357 where: short stacking energy: -448.595 Base-Backbone interact. energy: -0.348 local terms energy: -414.176414 where: bonds (distance) C4'-P energy: -59.821 bonds (distance) P-C4' energy: -80.863 flat angles C4'-P-C4' energy: -97.451 flat angles P-C4'-P energy: -64.080 tors. eta vs tors. theta energy: -111.962 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2186.027091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.027091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.863441 (E_RNA) where: Base-Base interactions energy: -1589.949 where: short stacking energy: -649.285 Base-Backbone interact. energy: 3.476 local terms energy: -603.390338 where: bonds (distance) C4'-P energy: -112.389 bonds (distance) P-C4' energy: -96.025 flat angles C4'-P-C4' energy: -132.464 flat angles P-C4'-P energy: -89.614 tors. eta vs tors. theta energy: -172.898 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2134.299267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.299267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.077421 (E_RNA) where: Base-Base interactions energy: -1540.333 where: short stacking energy: -635.129 Base-Backbone interact. energy: -1.573 local terms energy: -595.171372 where: bonds (distance) C4'-P energy: -105.321 bonds (distance) P-C4' energy: -104.594 flat angles C4'-P-C4' energy: -133.818 flat angles P-C4'-P energy: -84.191 tors. eta vs tors. theta energy: -167.248 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: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2062.297711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.297711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.881081 (E_RNA) where: Base-Base interactions energy: -1511.268 where: short stacking energy: -591.954 Base-Backbone interact. energy: -2.979 local terms energy: -555.634422 where: bonds (distance) C4'-P energy: -101.412 bonds (distance) P-C4' energy: -100.714 flat angles C4'-P-C4' energy: -118.899 flat angles P-C4'-P energy: -86.598 tors. eta vs tors. theta energy: -148.012 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1984.531403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.531403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.543219 (E_RNA) where: Base-Base interactions energy: -1429.217 where: short stacking energy: -600.762 Base-Backbone interact. energy: 0.295 local terms energy: -562.620816 where: bonds (distance) C4'-P energy: -97.269 bonds (distance) P-C4' energy: -97.092 flat angles C4'-P-C4' energy: -131.931 flat angles P-C4'-P energy: -78.171 tors. eta vs tors. theta energy: -158.159 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1973.449939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.449939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.742235 (E_RNA) where: Base-Base interactions energy: -1424.220 where: short stacking energy: -578.339 Base-Backbone interact. energy: 0.530 local terms energy: -554.052118 where: bonds (distance) C4'-P energy: -106.385 bonds (distance) P-C4' energy: -90.215 flat angles C4'-P-C4' energy: -112.988 flat angles P-C4'-P energy: -80.984 tors. eta vs tors. theta energy: -163.481 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1892.030934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.030934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.713406 (E_RNA) where: Base-Base interactions energy: -1368.383 where: short stacking energy: -574.578 Base-Backbone interact. energy: -1.490 local terms energy: -531.840058 where: bonds (distance) C4'-P energy: -88.620 bonds (distance) P-C4' energy: -100.298 flat angles C4'-P-C4' energy: -120.183 flat angles P-C4'-P energy: -71.804 tors. eta vs tors. theta energy: -150.937 Dist. restrs. and SS energy: 9.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1777.415258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.415258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.039942 (E_RNA) where: Base-Base interactions energy: -1279.598 where: short stacking energy: -505.235 Base-Backbone interact. energy: -2.468 local terms energy: -499.974061 where: bonds (distance) C4'-P energy: -99.935 bonds (distance) P-C4' energy: -90.806 flat angles C4'-P-C4' energy: -99.785 flat angles P-C4'-P energy: -67.265 tors. eta vs tors. theta energy: -142.182 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1702.317669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.317669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.169891 (E_RNA) where: Base-Base interactions energy: -1218.586 where: short stacking energy: -530.100 Base-Backbone interact. energy: -1.104 local terms energy: -494.479125 where: bonds (distance) C4'-P energy: -76.736 bonds (distance) P-C4' energy: -91.960 flat angles C4'-P-C4' energy: -115.651 flat angles P-C4'-P energy: -64.026 tors. eta vs tors. theta energy: -146.107 Dist. restrs. and SS energy: 11.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1560.072653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.072653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.250020 (E_RNA) where: Base-Base interactions energy: -1107.303 where: short stacking energy: -460.479 Base-Backbone interact. energy: -2.227 local terms energy: -461.719704 where: bonds (distance) C4'-P energy: -74.947 bonds (distance) P-C4' energy: -90.800 flat angles C4'-P-C4' energy: -104.441 flat angles P-C4'-P energy: -68.540 tors. eta vs tors. theta energy: -122.991 Dist. restrs. and SS energy: 11.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1471.784148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.784148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.392339 (E_RNA) where: Base-Base interactions energy: -1060.917 where: short stacking energy: -455.511 Base-Backbone interact. energy: 6.194 local terms energy: -425.669528 where: bonds (distance) C4'-P energy: -82.653 bonds (distance) P-C4' energy: -88.254 flat angles C4'-P-C4' energy: -88.732 flat angles P-C4'-P energy: -59.491 tors. eta vs tors. theta energy: -106.540 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2180.640661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.640661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.279493 (E_RNA) where: Base-Base interactions energy: -1558.174 where: short stacking energy: -619.324 Base-Backbone interact. energy: -0.354 local terms energy: -626.751890 where: bonds (distance) C4'-P energy: -109.396 bonds (distance) P-C4' energy: -118.290 flat angles C4'-P-C4' energy: -132.324 flat angles P-C4'-P energy: -84.915 tors. eta vs tors. theta energy: -181.828 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2109.994803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.994803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.196333 (E_RNA) where: Base-Base interactions energy: -1506.086 where: short stacking energy: -619.067 Base-Backbone interact. energy: -3.842 local terms energy: -604.268579 where: bonds (distance) C4'-P energy: -103.992 bonds (distance) P-C4' energy: -124.981 flat angles C4'-P-C4' energy: -126.337 flat angles P-C4'-P energy: -85.978 tors. eta vs tors. theta energy: -162.980 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: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2029.078819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.078819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.329952 (E_RNA) where: Base-Base interactions energy: -1473.307 where: short stacking energy: -597.544 Base-Backbone interact. energy: -1.961 local terms energy: -563.061822 where: bonds (distance) C4'-P energy: -93.254 bonds (distance) P-C4' energy: -107.837 flat angles C4'-P-C4' energy: -126.008 flat angles P-C4'-P energy: -83.707 tors. eta vs tors. theta energy: -152.256 Dist. restrs. and SS energy: 9.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1999.292371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.292371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.070119 (E_RNA) where: Base-Base interactions energy: -1439.163 where: short stacking energy: -597.063 Base-Backbone interact. energy: -1.557 local terms energy: -562.350298 where: bonds (distance) C4'-P energy: -106.237 bonds (distance) P-C4' energy: -102.652 flat angles C4'-P-C4' energy: -112.419 flat angles P-C4'-P energy: -78.251 tors. eta vs tors. theta energy: -162.791 Dist. restrs. and SS energy: 3.778 (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: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1952.136174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.136174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.632435 (E_RNA) where: Base-Base interactions energy: -1409.251 where: short stacking energy: -594.100 Base-Backbone interact. energy: -2.004 local terms energy: -545.377750 where: bonds (distance) C4'-P energy: -90.570 bonds (distance) P-C4' energy: -111.769 flat angles C4'-P-C4' energy: -108.538 flat angles P-C4'-P energy: -74.287 tors. eta vs tors. theta energy: -160.213 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1866.634630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.634630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.425578 (E_RNA) where: Base-Base interactions energy: -1355.902 where: short stacking energy: -555.189 Base-Backbone interact. energy: -1.658 local terms energy: -516.865344 where: bonds (distance) C4'-P energy: -95.831 bonds (distance) P-C4' energy: -90.466 flat angles C4'-P-C4' energy: -115.145 flat angles P-C4'-P energy: -69.433 tors. eta vs tors. theta energy: -145.990 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: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1706.198425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.198425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.520675 (E_RNA) where: Base-Base interactions energy: -1249.789 where: short stacking energy: -500.269 Base-Backbone interact. energy: -0.061 local terms energy: -472.670977 where: bonds (distance) C4'-P energy: -92.638 bonds (distance) P-C4' energy: -97.282 flat angles C4'-P-C4' energy: -93.822 flat angles P-C4'-P energy: -74.035 tors. eta vs tors. theta energy: -114.894 Dist. restrs. and SS energy: 16.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1663.426463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.426463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.296889 (E_RNA) where: Base-Base interactions energy: -1192.223 where: short stacking energy: -482.111 Base-Backbone interact. energy: 0.230 local terms energy: -486.303070 where: bonds (distance) C4'-P energy: -91.902 bonds (distance) P-C4' energy: -105.813 flat angles C4'-P-C4' energy: -108.996 flat angles P-C4'-P energy: -67.414 tors. eta vs tors. theta energy: -112.179 Dist. restrs. and SS energy: 14.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1580.401495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.401495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.169118 (E_RNA) where: Base-Base interactions energy: -1147.338 where: short stacking energy: -476.128 Base-Backbone interact. energy: 2.979 local terms energy: -444.810335 where: bonds (distance) C4'-P energy: -90.042 bonds (distance) P-C4' energy: -81.923 flat angles C4'-P-C4' energy: -90.833 flat angles P-C4'-P energy: -64.981 tors. eta vs tors. theta energy: -117.031 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1466.094734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.094734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.481578 (E_RNA) where: Base-Base interactions energy: -1066.756 where: short stacking energy: -444.139 Base-Backbone interact. energy: -1.422 local terms energy: -407.303576 where: bonds (distance) C4'-P energy: -76.112 bonds (distance) P-C4' energy: -74.787 flat angles C4'-P-C4' energy: -98.536 flat angles P-C4'-P energy: -49.267 tors. eta vs tors. theta energy: -108.602 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2184.339292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.339292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.453614 (E_RNA) where: Base-Base interactions energy: -1567.557 where: short stacking energy: -642.402 Base-Backbone interact. energy: -1.715 local terms energy: -621.181609 where: bonds (distance) C4'-P energy: -115.675 bonds (distance) P-C4' energy: -114.189 flat angles C4'-P-C4' energy: -131.856 flat angles P-C4'-P energy: -83.246 tors. eta vs tors. theta energy: -176.217 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2145.742443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.742443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.429167 (E_RNA) where: Base-Base interactions energy: -1519.706 where: short stacking energy: -621.990 Base-Backbone interact. energy: -0.297 local terms energy: -629.426866 where: bonds (distance) C4'-P energy: -108.513 bonds (distance) P-C4' energy: -119.875 flat angles C4'-P-C4' energy: -134.875 flat angles P-C4'-P energy: -90.910 tors. eta vs tors. theta energy: -175.253 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2079.412509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.412509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.984668 (E_RNA) where: Base-Base interactions energy: -1500.450 where: short stacking energy: -604.112 Base-Backbone interact. energy: -2.434 local terms energy: -585.100758 where: bonds (distance) C4'-P energy: -101.210 bonds (distance) P-C4' energy: -111.644 flat angles C4'-P-C4' energy: -124.025 flat angles P-C4'-P energy: -90.838 tors. eta vs tors. theta energy: -157.383 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: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1992.601821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.601821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.116017 (E_RNA) where: Base-Base interactions energy: -1417.553 where: short stacking energy: -584.301 Base-Backbone interact. energy: -3.750 local terms energy: -575.813307 where: bonds (distance) C4'-P energy: -101.482 bonds (distance) P-C4' energy: -102.643 flat angles C4'-P-C4' energy: -125.803 flat angles P-C4'-P energy: -84.095 tors. eta vs tors. theta energy: -161.790 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1927.842406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.842406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.248251 (E_RNA) where: Base-Base interactions energy: -1361.091 where: short stacking energy: -577.263 Base-Backbone interact. energy: -1.721 local terms energy: -569.436109 where: bonds (distance) C4'-P energy: -108.859 bonds (distance) P-C4' energy: -100.864 flat angles C4'-P-C4' energy: -121.011 flat angles P-C4'-P energy: -88.166 tors. eta vs tors. theta energy: -150.537 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: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1866.657126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.657126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.143280 (E_RNA) where: Base-Base interactions energy: -1338.603 where: short stacking energy: -562.586 Base-Backbone interact. energy: -0.689 local terms energy: -533.851836 where: bonds (distance) C4'-P energy: -88.079 bonds (distance) P-C4' energy: -107.420 flat angles C4'-P-C4' energy: -115.968 flat angles P-C4'-P energy: -75.962 tors. eta vs tors. theta energy: -146.424 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1723.875315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.875315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.749163 (E_RNA) where: Base-Base interactions energy: -1243.205 where: short stacking energy: -481.194 Base-Backbone interact. energy: -2.159 local terms energy: -485.385054 where: bonds (distance) C4'-P energy: -84.529 bonds (distance) P-C4' energy: -109.023 flat angles C4'-P-C4' energy: -97.997 flat angles P-C4'-P energy: -63.820 tors. eta vs tors. theta energy: -130.016 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1720.702339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.702339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.406006 (E_RNA) where: Base-Base interactions energy: -1270.476 where: short stacking energy: -489.579 Base-Backbone interact. energy: -4.338 local terms energy: -459.592457 where: bonds (distance) C4'-P energy: -84.309 bonds (distance) P-C4' energy: -91.234 flat angles C4'-P-C4' energy: -96.808 flat angles P-C4'-P energy: -66.022 tors. eta vs tors. theta energy: -121.220 Dist. restrs. and SS energy: 13.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1601.061380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.061380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.664825 (E_RNA) where: Base-Base interactions energy: -1131.437 where: short stacking energy: -463.403 Base-Backbone interact. energy: -0.532 local terms energy: -477.696369 where: bonds (distance) C4'-P energy: -88.560 bonds (distance) P-C4' energy: -98.526 flat angles C4'-P-C4' energy: -111.715 flat angles P-C4'-P energy: -59.902 tors. eta vs tors. theta energy: -118.993 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1545.586936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.586936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.290832 (E_RNA) where: Base-Base interactions energy: -1130.334 where: short stacking energy: -472.075 Base-Backbone interact. energy: 3.829 local terms energy: -425.785485 where: bonds (distance) C4'-P energy: -71.913 bonds (distance) P-C4' energy: -72.918 flat angles C4'-P-C4' energy: -101.315 flat angles P-C4'-P energy: -57.766 tors. eta vs tors. theta energy: -121.873 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2204.960633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.960633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.220815 (E_RNA) where: Base-Base interactions energy: -1600.334 where: short stacking energy: -654.471 Base-Backbone interact. energy: -0.647 local terms energy: -608.239541 where: bonds (distance) C4'-P energy: -107.974 bonds (distance) P-C4' energy: -119.960 flat angles C4'-P-C4' energy: -133.269 flat angles P-C4'-P energy: -77.282 tors. eta vs tors. theta energy: -169.754 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2116.418167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.418167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.625729 (E_RNA) where: Base-Base interactions energy: -1529.539 where: short stacking energy: -639.152 Base-Backbone interact. energy: -3.999 local terms energy: -586.088008 where: bonds (distance) C4'-P energy: -100.895 bonds (distance) P-C4' energy: -106.312 flat angles C4'-P-C4' energy: -121.931 flat angles P-C4'-P energy: -88.657 tors. eta vs tors. theta energy: -168.292 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: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2023.910635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.910635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.731247 (E_RNA) where: Base-Base interactions energy: -1461.160 where: short stacking energy: -607.962 Base-Backbone interact. energy: -0.379 local terms energy: -570.192368 where: bonds (distance) C4'-P energy: -107.012 bonds (distance) P-C4' energy: -112.160 flat angles C4'-P-C4' energy: -127.692 flat angles P-C4'-P energy: -75.379 tors. eta vs tors. theta energy: -147.950 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1975.632387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.632387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.579245 (E_RNA) where: Base-Base interactions energy: -1424.093 where: short stacking energy: -606.463 Base-Backbone interact. energy: -1.804 local terms energy: -553.681569 where: bonds (distance) C4'-P energy: -90.552 bonds (distance) P-C4' energy: -108.387 flat angles C4'-P-C4' energy: -111.452 flat angles P-C4'-P energy: -82.469 tors. eta vs tors. theta energy: -160.821 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: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1919.008424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.008424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.458845 (E_RNA) where: Base-Base interactions energy: -1392.700 where: short stacking energy: -573.427 Base-Backbone interact. energy: -0.464 local terms energy: -532.295163 where: bonds (distance) C4'-P energy: -88.929 bonds (distance) P-C4' energy: -92.493 flat angles C4'-P-C4' energy: -111.155 flat angles P-C4'-P energy: -88.040 tors. eta vs tors. theta energy: -151.679 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1884.768833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.768833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.068913 (E_RNA) where: Base-Base interactions energy: -1366.334 where: short stacking energy: -550.801 Base-Backbone interact. energy: 1.891 local terms energy: -525.625268 where: bonds (distance) C4'-P energy: -101.931 bonds (distance) P-C4' energy: -99.592 flat angles C4'-P-C4' energy: -112.971 flat angles P-C4'-P energy: -74.664 tors. eta vs tors. theta energy: -136.466 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1729.029101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.029101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.458408 (E_RNA) where: Base-Base interactions energy: -1237.063 where: short stacking energy: -493.731 Base-Backbone interact. energy: 1.336 local terms energy: -501.732299 where: bonds (distance) C4'-P energy: -78.815 bonds (distance) P-C4' energy: -109.547 flat angles C4'-P-C4' energy: -102.920 flat angles P-C4'-P energy: -70.504 tors. eta vs tors. theta energy: -139.946 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1746.444578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.444578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.972650 (E_RNA) where: Base-Base interactions energy: -1277.902 where: short stacking energy: -515.628 Base-Backbone interact. energy: 0.975 local terms energy: -476.045858 where: bonds (distance) C4'-P energy: -92.043 bonds (distance) P-C4' energy: -91.882 flat angles C4'-P-C4' energy: -106.672 flat angles P-C4'-P energy: -57.632 tors. eta vs tors. theta energy: -127.817 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1629.453586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.453586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.440479 (E_RNA) where: Base-Base interactions energy: -1172.340 where: short stacking energy: -463.853 Base-Backbone interact. energy: -1.159 local terms energy: -461.940804 where: bonds (distance) C4'-P energy: -94.080 bonds (distance) P-C4' energy: -91.870 flat angles C4'-P-C4' energy: -96.028 flat angles P-C4'-P energy: -60.239 tors. eta vs tors. theta energy: -119.723 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1563.992123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.992123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.943602 (E_RNA) where: Base-Base interactions energy: -1122.107 where: short stacking energy: -468.695 Base-Backbone interact. energy: 3.946 local terms energy: -452.782328 where: bonds (distance) C4'-P energy: -84.174 bonds (distance) P-C4' energy: -92.739 flat angles C4'-P-C4' energy: -96.771 flat angles P-C4'-P energy: -77.978 tors. eta vs tors. theta energy: -101.120 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: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2202.988736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.988736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.766744 (E_RNA) where: Base-Base interactions energy: -1592.254 where: short stacking energy: -645.458 Base-Backbone interact. energy: 1.977 local terms energy: -615.489487 where: bonds (distance) C4'-P energy: -113.767 bonds (distance) P-C4' energy: -112.728 flat angles C4'-P-C4' energy: -134.269 flat angles P-C4'-P energy: -79.039 tors. eta vs tors. theta energy: -175.688 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2144.989227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.989227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.360267 (E_RNA) where: Base-Base interactions energy: -1572.026 where: short stacking energy: -659.260 Base-Backbone interact. energy: 1.249 local terms energy: -577.584003 where: bonds (distance) C4'-P energy: -98.603 bonds (distance) P-C4' energy: -110.011 flat angles C4'-P-C4' energy: -122.776 flat angles P-C4'-P energy: -69.892 tors. eta vs tors. theta energy: -176.301 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: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2047.695160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.695160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.114838 (E_RNA) where: Base-Base interactions energy: -1464.331 where: short stacking energy: -595.766 Base-Backbone interact. energy: -4.367 local terms energy: -589.416708 where: bonds (distance) C4'-P energy: -106.479 bonds (distance) P-C4' energy: -121.282 flat angles C4'-P-C4' energy: -116.787 flat angles P-C4'-P energy: -90.791 tors. eta vs tors. theta energy: -154.078 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1993.604297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.604297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.239875 (E_RNA) where: Base-Base interactions energy: -1433.632 where: short stacking energy: -579.053 Base-Backbone interact. energy: -3.097 local terms energy: -561.511641 where: bonds (distance) C4'-P energy: -100.956 bonds (distance) P-C4' energy: -99.891 flat angles C4'-P-C4' energy: -132.598 flat angles P-C4'-P energy: -78.249 tors. eta vs tors. theta energy: -149.818 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1925.693762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.693762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.152514 (E_RNA) where: Base-Base interactions energy: -1373.181 where: short stacking energy: -566.164 Base-Backbone interact. energy: -1.109 local terms energy: -558.862018 where: bonds (distance) C4'-P energy: -104.887 bonds (distance) P-C4' energy: -105.816 flat angles C4'-P-C4' energy: -121.094 flat angles P-C4'-P energy: -76.085 tors. eta vs tors. theta energy: -150.980 Dist. restrs. and SS energy: 7.459 (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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1874.536026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.536026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.635086 (E_RNA) where: Base-Base interactions energy: -1357.842 where: short stacking energy: -562.551 Base-Backbone interact. energy: -1.732 local terms energy: -524.060634 where: bonds (distance) C4'-P energy: -93.316 bonds (distance) P-C4' energy: -84.672 flat angles C4'-P-C4' energy: -109.230 flat angles P-C4'-P energy: -81.744 tors. eta vs tors. theta energy: -155.098 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1808.313913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.313913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.870879 (E_RNA) where: Base-Base interactions energy: -1301.775 where: short stacking energy: -542.425 Base-Backbone interact. energy: 0.627 local terms energy: -520.722935 where: bonds (distance) C4'-P energy: -96.059 bonds (distance) P-C4' energy: -93.450 flat angles C4'-P-C4' energy: -111.950 flat angles P-C4'-P energy: -77.988 tors. eta vs tors. theta energy: -141.275 Dist. restrs. and SS energy: 13.557 (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: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1656.041204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.041204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.238542 (E_RNA) where: Base-Base interactions energy: -1180.175 where: short stacking energy: -493.425 Base-Backbone interact. energy: -1.476 local terms energy: -483.587382 where: bonds (distance) C4'-P energy: -90.394 bonds (distance) P-C4' energy: -83.780 flat angles C4'-P-C4' energy: -113.946 flat angles P-C4'-P energy: -69.926 tors. eta vs tors. theta energy: -125.542 Dist. restrs. and SS energy: 9.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1642.799319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.799319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.559743 (E_RNA) where: Base-Base interactions energy: -1154.803 where: short stacking energy: -483.161 Base-Backbone interact. energy: 2.132 local terms energy: -499.889337 where: bonds (distance) C4'-P energy: -103.384 bonds (distance) P-C4' energy: -103.092 flat angles C4'-P-C4' energy: -116.402 flat angles P-C4'-P energy: -63.405 tors. eta vs tors. theta energy: -113.606 Dist. restrs. and SS energy: 9.760 (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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1499.800026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.800026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.811691 (E_RNA) where: Base-Base interactions energy: -1096.568 where: short stacking energy: -444.757 Base-Backbone interact. energy: 4.451 local terms energy: -415.694556 where: bonds (distance) C4'-P energy: -65.899 bonds (distance) P-C4' energy: -84.595 flat angles C4'-P-C4' energy: -88.786 flat angles P-C4'-P energy: -73.127 tors. eta vs tors. theta energy: -103.288 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2200.367335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.367335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.033313 (E_RNA) where: Base-Base interactions energy: -1580.335 where: short stacking energy: -654.281 Base-Backbone interact. energy: -2.889 local terms energy: -618.808790 where: bonds (distance) C4'-P energy: -107.502 bonds (distance) P-C4' energy: -113.358 flat angles C4'-P-C4' energy: -136.279 flat angles P-C4'-P energy: -79.054 tors. eta vs tors. theta energy: -182.616 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2144.620418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.620418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.925986 (E_RNA) where: Base-Base interactions energy: -1550.032 where: short stacking energy: -634.018 Base-Backbone interact. energy: -1.333 local terms energy: -594.560935 where: bonds (distance) C4'-P energy: -107.301 bonds (distance) P-C4' energy: -108.040 flat angles C4'-P-C4' energy: -124.830 flat angles P-C4'-P energy: -80.038 tors. eta vs tors. theta energy: -174.351 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: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2113.362455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.362455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.027004 (E_RNA) where: Base-Base interactions energy: -1544.770 where: short stacking energy: -644.698 Base-Backbone interact. energy: 1.053 local terms energy: -578.309995 where: bonds (distance) C4'-P energy: -95.871 bonds (distance) P-C4' energy: -103.574 flat angles C4'-P-C4' energy: -124.318 flat angles P-C4'-P energy: -86.537 tors. eta vs tors. theta energy: -168.009 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: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1997.581107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.581107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.253845 (E_RNA) where: Base-Base interactions energy: -1444.283 where: short stacking energy: -603.997 Base-Backbone interact. energy: -2.613 local terms energy: -557.357447 where: bonds (distance) C4'-P energy: -102.001 bonds (distance) P-C4' energy: -93.185 flat angles C4'-P-C4' energy: -115.825 flat angles P-C4'-P energy: -91.057 tors. eta vs tors. theta energy: -155.289 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1933.505472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.505472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.246953 (E_RNA) where: Base-Base interactions energy: -1397.894 where: short stacking energy: -574.772 Base-Backbone interact. energy: -3.619 local terms energy: -537.734183 where: bonds (distance) C4'-P energy: -92.086 bonds (distance) P-C4' energy: -108.281 flat angles C4'-P-C4' energy: -114.390 flat angles P-C4'-P energy: -71.407 tors. eta vs tors. theta energy: -151.570 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1856.699820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.699820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.570041 (E_RNA) where: Base-Base interactions energy: -1343.970 where: short stacking energy: -549.320 Base-Backbone interact. energy: -0.478 local terms energy: -518.122207 where: bonds (distance) C4'-P energy: -96.947 bonds (distance) P-C4' energy: -93.874 flat angles C4'-P-C4' energy: -109.393 flat angles P-C4'-P energy: -72.910 tors. eta vs tors. theta energy: -144.999 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1809.147420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.147420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.989540 (E_RNA) where: Base-Base interactions energy: -1301.744 where: short stacking energy: -500.485 Base-Backbone interact. energy: -0.617 local terms energy: -514.628171 where: bonds (distance) C4'-P energy: -106.693 bonds (distance) P-C4' energy: -97.000 flat angles C4'-P-C4' energy: -115.609 flat angles P-C4'-P energy: -67.670 tors. eta vs tors. theta energy: -127.655 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1685.116802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.116802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.226689 (E_RNA) where: Base-Base interactions energy: -1230.860 where: short stacking energy: -510.659 Base-Backbone interact. energy: 1.303 local terms energy: -466.669809 where: bonds (distance) C4'-P energy: -70.694 bonds (distance) P-C4' energy: -87.305 flat angles C4'-P-C4' energy: -109.499 flat angles P-C4'-P energy: -76.210 tors. eta vs tors. theta energy: -122.962 Dist. restrs. and SS energy: 11.110 (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: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1644.307595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.307595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.654388 (E_RNA) where: Base-Base interactions energy: -1202.604 where: short stacking energy: -498.412 Base-Backbone interact. energy: -2.600 local terms energy: -445.450154 where: bonds (distance) C4'-P energy: -78.954 bonds (distance) P-C4' energy: -76.371 flat angles C4'-P-C4' energy: -104.423 flat angles P-C4'-P energy: -68.328 tors. eta vs tors. theta energy: -117.375 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: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1463.716980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.716980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.468264 (E_RNA) where: Base-Base interactions energy: -1026.353 where: short stacking energy: -397.150 Base-Backbone interact. energy: -1.561 local terms energy: -440.553636 where: bonds (distance) C4'-P energy: -89.011 bonds (distance) P-C4' energy: -91.007 flat angles C4'-P-C4' energy: -107.290 flat angles P-C4'-P energy: -59.668 tors. eta vs tors. theta energy: -93.578 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2180.498962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.498962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.728921 (E_RNA) where: Base-Base interactions energy: -1579.336 where: short stacking energy: -652.598 Base-Backbone interact. energy: 4.827 local terms energy: -609.219665 where: bonds (distance) C4'-P energy: -116.088 bonds (distance) P-C4' energy: -109.401 flat angles C4'-P-C4' energy: -130.205 flat angles P-C4'-P energy: -87.928 tors. eta vs tors. theta energy: -165.597 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2179.620005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.620005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.719661 (E_RNA) where: Base-Base interactions energy: -1561.952 where: short stacking energy: -642.006 Base-Backbone interact. energy: -3.712 local terms energy: -617.056045 where: bonds (distance) C4'-P energy: -104.035 bonds (distance) P-C4' energy: -111.434 flat angles C4'-P-C4' energy: -134.521 flat angles P-C4'-P energy: -91.247 tors. eta vs tors. theta energy: -175.819 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2100.470492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.470492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.543531 (E_RNA) where: Base-Base interactions energy: -1512.610 where: short stacking energy: -629.116 Base-Backbone interact. energy: -1.719 local terms energy: -594.213905 where: bonds (distance) C4'-P energy: -102.308 bonds (distance) P-C4' energy: -114.056 flat angles C4'-P-C4' energy: -117.887 flat angles P-C4'-P energy: -92.409 tors. eta vs tors. theta energy: -167.554 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1993.317343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.317343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.274844 (E_RNA) where: Base-Base interactions energy: -1449.012 where: short stacking energy: -590.026 Base-Backbone interact. energy: 1.829 local terms energy: -552.092191 where: bonds (distance) C4'-P energy: -108.027 bonds (distance) P-C4' energy: -85.815 flat angles C4'-P-C4' energy: -130.343 flat angles P-C4'-P energy: -70.066 tors. eta vs tors. theta energy: -157.841 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1904.443744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.443744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.479896 (E_RNA) where: Base-Base interactions energy: -1401.365 where: short stacking energy: -573.476 Base-Backbone interact. energy: 6.287 local terms energy: -514.401568 where: bonds (distance) C4'-P energy: -94.919 bonds (distance) P-C4' energy: -97.411 flat angles C4'-P-C4' energy: -111.478 flat angles P-C4'-P energy: -67.371 tors. eta vs tors. theta energy: -143.222 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1835.880795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.880795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.167765 (E_RNA) where: Base-Base interactions energy: -1326.412 where: short stacking energy: -525.772 Base-Backbone interact. energy: -2.513 local terms energy: -516.243103 where: bonds (distance) C4'-P energy: -88.673 bonds (distance) P-C4' energy: -95.630 flat angles C4'-P-C4' energy: -116.751 flat angles P-C4'-P energy: -78.860 tors. eta vs tors. theta energy: -136.329 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1753.994094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.994094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.657327 (E_RNA) where: Base-Base interactions energy: -1273.914 where: short stacking energy: -509.314 Base-Backbone interact. energy: 0.100 local terms energy: -494.843013 where: bonds (distance) C4'-P energy: -109.187 bonds (distance) P-C4' energy: -91.346 flat angles C4'-P-C4' energy: -93.364 flat angles P-C4'-P energy: -75.295 tors. eta vs tors. theta energy: -125.650 Dist. restrs. and SS energy: 14.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1664.832489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.832489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.587573 (E_RNA) where: Base-Base interactions energy: -1196.403 where: short stacking energy: -514.277 Base-Backbone interact. energy: -1.624 local terms energy: -476.560654 where: bonds (distance) C4'-P energy: -91.432 bonds (distance) P-C4' energy: -97.185 flat angles C4'-P-C4' energy: -113.083 flat angles P-C4'-P energy: -54.085 tors. eta vs tors. theta energy: -120.776 Dist. restrs. and SS energy: 9.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1635.379317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.379317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.373061 (E_RNA) where: Base-Base interactions energy: -1208.726 where: short stacking energy: -501.339 Base-Backbone interact. energy: -1.053 local terms energy: -433.593874 where: bonds (distance) C4'-P energy: -83.375 bonds (distance) P-C4' energy: -77.499 flat angles C4'-P-C4' energy: -106.102 flat angles P-C4'-P energy: -47.822 tors. eta vs tors. theta energy: -118.796 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1501.393843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.393843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.373402 (E_RNA) where: Base-Base interactions energy: -1090.822 where: short stacking energy: -448.806 Base-Backbone interact. energy: -1.182 local terms energy: -417.369241 where: bonds (distance) C4'-P energy: -74.283 bonds (distance) P-C4' energy: -75.696 flat angles C4'-P-C4' energy: -98.793 flat angles P-C4'-P energy: -64.001 tors. eta vs tors. theta energy: -104.597 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2201.024526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.024526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.682585 (E_RNA) where: Base-Base interactions energy: -1580.382 where: short stacking energy: -653.024 Base-Backbone interact. energy: -1.101 local terms energy: -621.199169 where: bonds (distance) C4'-P energy: -117.536 bonds (distance) P-C4' energy: -110.764 flat angles C4'-P-C4' energy: -134.360 flat angles P-C4'-P energy: -89.667 tors. eta vs tors. theta energy: -168.872 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2156.829381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.829381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.698454 (E_RNA) where: Base-Base interactions energy: -1557.799 where: short stacking energy: -644.828 Base-Backbone interact. energy: -2.208 local terms energy: -599.691178 where: bonds (distance) C4'-P energy: -116.001 bonds (distance) P-C4' energy: -89.896 flat angles C4'-P-C4' energy: -132.805 flat angles P-C4'-P energy: -76.304 tors. eta vs tors. theta energy: -184.686 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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2099.857016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.857016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.669074 (E_RNA) where: Base-Base interactions energy: -1505.390 where: short stacking energy: -595.115 Base-Backbone interact. energy: -0.270 local terms energy: -600.009554 where: bonds (distance) C4'-P energy: -107.116 bonds (distance) P-C4' energy: -112.411 flat angles C4'-P-C4' energy: -126.437 flat angles P-C4'-P energy: -84.490 tors. eta vs tors. theta energy: -169.557 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2006.201007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.201007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.512147 (E_RNA) where: Base-Base interactions energy: -1456.158 where: short stacking energy: -596.644 Base-Backbone interact. energy: -3.854 local terms energy: -549.499770 where: bonds (distance) C4'-P energy: -97.577 bonds (distance) P-C4' energy: -80.004 flat angles C4'-P-C4' energy: -116.134 flat angles P-C4'-P energy: -83.840 tors. eta vs tors. theta energy: -171.946 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1933.780061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.780061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.983147 (E_RNA) where: Base-Base interactions energy: -1403.524 where: short stacking energy: -566.103 Base-Backbone interact. energy: 4.344 local terms energy: -541.803582 where: bonds (distance) C4'-P energy: -84.731 bonds (distance) P-C4' energy: -102.274 flat angles C4'-P-C4' energy: -122.189 flat angles P-C4'-P energy: -77.457 tors. eta vs tors. theta energy: -155.152 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1822.011761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.011761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.149350 (E_RNA) where: Base-Base interactions energy: -1324.281 where: short stacking energy: -532.216 Base-Backbone interact. energy: 1.685 local terms energy: -505.554271 where: bonds (distance) C4'-P energy: -94.196 bonds (distance) P-C4' energy: -104.339 flat angles C4'-P-C4' energy: -108.260 flat angles P-C4'-P energy: -69.145 tors. eta vs tors. theta energy: -129.615 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1738.079350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.079350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.795286 (E_RNA) where: Base-Base interactions energy: -1256.389 where: short stacking energy: -499.047 Base-Backbone interact. energy: -0.126 local terms energy: -493.280815 where: bonds (distance) C4'-P energy: -85.997 bonds (distance) P-C4' energy: -97.564 flat angles C4'-P-C4' energy: -113.727 flat angles P-C4'-P energy: -63.582 tors. eta vs tors. theta energy: -132.411 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: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1720.412317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.412317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.502268 (E_RNA) where: Base-Base interactions energy: -1236.271 where: short stacking energy: -518.773 Base-Backbone interact. energy: -2.714 local terms energy: -492.517813 where: bonds (distance) C4'-P energy: -104.938 bonds (distance) P-C4' energy: -94.202 flat angles C4'-P-C4' energy: -101.331 flat angles P-C4'-P energy: -50.984 tors. eta vs tors. theta energy: -141.064 Dist. restrs. and SS energy: 11.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1622.800316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.800316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.507892 (E_RNA) where: Base-Base interactions energy: -1179.315 where: short stacking energy: -467.625 Base-Backbone interact. energy: -3.225 local terms energy: -449.968558 where: bonds (distance) C4'-P energy: -70.276 bonds (distance) P-C4' energy: -101.973 flat angles C4'-P-C4' energy: -110.113 flat angles P-C4'-P energy: -58.004 tors. eta vs tors. theta energy: -109.603 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: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1472.509157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.509157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.256713 (E_RNA) where: Base-Base interactions energy: -1090.160 where: short stacking energy: -443.846 Base-Backbone interact. energy: 0.223 local terms energy: -395.319767 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -90.789 flat angles C4'-P-C4' energy: -89.133 flat angles P-C4'-P energy: -54.419 tors. eta vs tors. theta energy: -91.640 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2212.871655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.871655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.619584 (E_RNA) where: Base-Base interactions energy: -1590.271 where: short stacking energy: -673.297 Base-Backbone interact. energy: -0.700 local terms energy: -624.648607 where: bonds (distance) C4'-P energy: -109.997 bonds (distance) P-C4' energy: -114.412 flat angles C4'-P-C4' energy: -130.152 flat angles P-C4'-P energy: -89.628 tors. eta vs tors. theta energy: -180.459 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: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2131.775158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.775158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.489081 (E_RNA) where: Base-Base interactions energy: -1529.478 where: short stacking energy: -641.761 Base-Backbone interact. energy: 0.280 local terms energy: -606.290995 where: bonds (distance) C4'-P energy: -108.695 bonds (distance) P-C4' energy: -112.851 flat angles C4'-P-C4' energy: -126.183 flat angles P-C4'-P energy: -87.169 tors. eta vs tors. theta energy: -171.393 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2080.315565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.315565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.221121 (E_RNA) where: Base-Base interactions energy: -1525.189 where: short stacking energy: -633.407 Base-Backbone interact. energy: -2.859 local terms energy: -558.172757 where: bonds (distance) C4'-P energy: -101.647 bonds (distance) P-C4' energy: -89.200 flat angles C4'-P-C4' energy: -131.849 flat angles P-C4'-P energy: -75.233 tors. eta vs tors. theta energy: -160.243 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: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1998.209348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.209348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.499564 (E_RNA) where: Base-Base interactions energy: -1457.215 where: short stacking energy: -596.263 Base-Backbone interact. energy: -1.540 local terms energy: -545.743950 where: bonds (distance) C4'-P energy: -92.153 bonds (distance) P-C4' energy: -93.874 flat angles C4'-P-C4' energy: -116.401 flat angles P-C4'-P energy: -79.555 tors. eta vs tors. theta energy: -163.762 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1990.281981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.281981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.704478 (E_RNA) where: Base-Base interactions energy: -1443.053 where: short stacking energy: -582.282 Base-Backbone interact. energy: -4.349 local terms energy: -549.302036 where: bonds (distance) C4'-P energy: -101.214 bonds (distance) P-C4' energy: -112.571 flat angles C4'-P-C4' energy: -106.923 flat angles P-C4'-P energy: -69.944 tors. eta vs tors. theta energy: -158.649 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1884.864889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.864889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.423990 (E_RNA) where: Base-Base interactions energy: -1344.864 where: short stacking energy: -551.271 Base-Backbone interact. energy: -1.821 local terms energy: -544.739069 where: bonds (distance) C4'-P energy: -97.136 bonds (distance) P-C4' energy: -93.041 flat angles C4'-P-C4' energy: -129.552 flat angles P-C4'-P energy: -75.134 tors. eta vs tors. theta energy: -149.876 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: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1784.998665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.998665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.787091 (E_RNA) where: Base-Base interactions energy: -1277.891 where: short stacking energy: -525.091 Base-Backbone interact. energy: -0.800 local terms energy: -521.095975 where: bonds (distance) C4'-P energy: -91.312 bonds (distance) P-C4' energy: -92.836 flat angles C4'-P-C4' energy: -115.577 flat angles P-C4'-P energy: -83.446 tors. eta vs tors. theta energy: -137.924 Dist. restrs. and SS energy: 14.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1688.510104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.510104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.894814 (E_RNA) where: Base-Base interactions energy: -1222.745 where: short stacking energy: -506.931 Base-Backbone interact. energy: -1.362 local terms energy: -481.787710 where: bonds (distance) C4'-P energy: -85.323 bonds (distance) P-C4' energy: -93.588 flat angles C4'-P-C4' energy: -103.018 flat angles P-C4'-P energy: -60.455 tors. eta vs tors. theta energy: -139.404 Dist. restrs. and SS energy: 17.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1604.181366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.181366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.011633 (E_RNA) where: Base-Base interactions energy: -1144.324 where: short stacking energy: -457.127 Base-Backbone interact. energy: -3.244 local terms energy: -465.444187 where: bonds (distance) C4'-P energy: -87.317 bonds (distance) P-C4' energy: -104.347 flat angles C4'-P-C4' energy: -93.709 flat angles P-C4'-P energy: -66.211 tors. eta vs tors. theta energy: -113.860 Dist. restrs. and SS energy: 8.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1455.852714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.852714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.120268 (E_RNA) where: Base-Base interactions energy: -1043.463 where: short stacking energy: -446.462 Base-Backbone interact. energy: 7.213 local terms energy: -428.870163 where: bonds (distance) C4'-P energy: -71.955 bonds (distance) P-C4' energy: -98.923 flat angles C4'-P-C4' energy: -109.210 flat angles P-C4'-P energy: -55.278 tors. eta vs tors. theta energy: -93.504 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2202.760494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.760494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.452115 (E_RNA) where: Base-Base interactions energy: -1575.035 where: short stacking energy: -683.539 Base-Backbone interact. energy: -0.730 local terms energy: -629.686974 where: bonds (distance) C4'-P energy: -107.600 bonds (distance) P-C4' energy: -115.827 flat angles C4'-P-C4' energy: -129.605 flat angles P-C4'-P energy: -91.827 tors. eta vs tors. theta energy: -184.827 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2133.730572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.730572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.608114 (E_RNA) where: Base-Base interactions energy: -1547.435 where: short stacking energy: -640.625 Base-Backbone interact. energy: -0.319 local terms energy: -593.853878 where: bonds (distance) C4'-P energy: -111.262 bonds (distance) P-C4' energy: -113.833 flat angles C4'-P-C4' energy: -128.292 flat angles P-C4'-P energy: -76.788 tors. eta vs tors. theta energy: -163.679 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2093.827349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.827349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.676315 (E_RNA) where: Base-Base interactions energy: -1520.064 where: short stacking energy: -625.187 Base-Backbone interact. energy: -1.644 local terms energy: -573.968422 where: bonds (distance) C4'-P energy: -115.321 bonds (distance) P-C4' energy: -103.689 flat angles C4'-P-C4' energy: -116.003 flat angles P-C4'-P energy: -82.422 tors. eta vs tors. theta energy: -156.533 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2000.700998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.700998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.344583 (E_RNA) where: Base-Base interactions energy: -1418.260 where: short stacking energy: -592.316 Base-Backbone interact. energy: 0.065 local terms energy: -587.149671 where: bonds (distance) C4'-P energy: -97.191 bonds (distance) P-C4' energy: -111.265 flat angles C4'-P-C4' energy: -129.561 flat angles P-C4'-P energy: -88.777 tors. eta vs tors. theta energy: -160.355 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: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1974.928582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.928582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.345876 (E_RNA) where: Base-Base interactions energy: -1436.310 where: short stacking energy: -576.090 Base-Backbone interact. energy: -0.054 local terms energy: -544.981546 where: bonds (distance) C4'-P energy: -96.694 bonds (distance) P-C4' energy: -97.944 flat angles C4'-P-C4' energy: -122.042 flat angles P-C4'-P energy: -80.575 tors. eta vs tors. theta energy: -147.726 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: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1825.949309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.949309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.781558 (E_RNA) where: Base-Base interactions energy: -1305.513 where: short stacking energy: -543.797 Base-Backbone interact. energy: -1.886 local terms energy: -525.382949 where: bonds (distance) C4'-P energy: -90.446 bonds (distance) P-C4' energy: -105.578 flat angles C4'-P-C4' energy: -118.635 flat angles P-C4'-P energy: -70.369 tors. eta vs tors. theta energy: -140.356 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: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1727.411371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.411371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.138768 (E_RNA) where: Base-Base interactions energy: -1234.653 where: short stacking energy: -545.071 Base-Backbone interact. energy: -2.339 local terms energy: -497.146211 where: bonds (distance) C4'-P energy: -88.723 bonds (distance) P-C4' energy: -94.271 flat angles C4'-P-C4' energy: -114.692 flat angles P-C4'-P energy: -62.841 tors. eta vs tors. theta energy: -136.620 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1649.701339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.701339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.090651 (E_RNA) where: Base-Base interactions energy: -1205.128 where: short stacking energy: -506.950 Base-Backbone interact. energy: -2.207 local terms energy: -450.755060 where: bonds (distance) C4'-P energy: -78.140 bonds (distance) P-C4' energy: -87.481 flat angles C4'-P-C4' energy: -114.400 flat angles P-C4'-P energy: -54.248 tors. eta vs tors. theta energy: -116.486 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: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1594.305843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.305843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.327986 (E_RNA) where: Base-Base interactions energy: -1160.645 where: short stacking energy: -468.430 Base-Backbone interact. energy: -1.687 local terms energy: -445.996623 where: bonds (distance) C4'-P energy: -88.137 bonds (distance) P-C4' energy: -82.809 flat angles C4'-P-C4' energy: -92.172 flat angles P-C4'-P energy: -62.334 tors. eta vs tors. theta energy: -120.545 Dist. restrs. and SS energy: 14.022 (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: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1490.941468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.941468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.126943 (E_RNA) where: Base-Base interactions energy: -1065.359 where: short stacking energy: -439.281 Base-Backbone interact. energy: 3.610 local terms energy: -439.377968 where: bonds (distance) C4'-P energy: -79.496 bonds (distance) P-C4' energy: -91.799 flat angles C4'-P-C4' energy: -95.720 flat angles P-C4'-P energy: -67.854 tors. eta vs tors. theta energy: -104.509 Dist. restrs. and SS energy: 10.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2195.040638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.040638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.677730 (E_RNA) where: Base-Base interactions energy: -1583.638 where: short stacking energy: -664.067 Base-Backbone interact. energy: -2.821 local terms energy: -611.218614 where: bonds (distance) C4'-P energy: -97.212 bonds (distance) P-C4' energy: -115.373 flat angles C4'-P-C4' energy: -126.569 flat angles P-C4'-P energy: -91.607 tors. eta vs tors. theta energy: -180.458 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2134.709051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.709051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.851948 (E_RNA) where: Base-Base interactions energy: -1545.286 where: short stacking energy: -637.268 Base-Backbone interact. energy: 4.496 local terms energy: -602.062292 where: bonds (distance) C4'-P energy: -111.236 bonds (distance) P-C4' energy: -126.051 flat angles C4'-P-C4' energy: -121.799 flat angles P-C4'-P energy: -72.836 tors. eta vs tors. theta energy: -170.141 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2107.910244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.910244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.635984 (E_RNA) where: Base-Base interactions energy: -1528.499 where: short stacking energy: -619.282 Base-Backbone interact. energy: -0.470 local terms energy: -580.667629 where: bonds (distance) C4'-P energy: -96.009 bonds (distance) P-C4' energy: -107.021 flat angles C4'-P-C4' energy: -128.285 flat angles P-C4'-P energy: -79.968 tors. eta vs tors. theta energy: -169.385 Dist. restrs. and SS energy: 1.726 (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: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2008.994193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.994193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.892046 (E_RNA) where: Base-Base interactions energy: -1437.677 where: short stacking energy: -571.916 Base-Backbone interact. energy: -2.088 local terms energy: -574.127361 where: bonds (distance) C4'-P energy: -104.238 bonds (distance) P-C4' energy: -98.988 flat angles C4'-P-C4' energy: -126.565 flat angles P-C4'-P energy: -80.921 tors. eta vs tors. theta energy: -163.416 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1958.142801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.142801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.249286 (E_RNA) where: Base-Base interactions energy: -1422.409 where: short stacking energy: -588.252 Base-Backbone interact. energy: -2.569 local terms energy: -539.271101 where: bonds (distance) C4'-P energy: -85.944 bonds (distance) P-C4' energy: -92.365 flat angles C4'-P-C4' energy: -132.336 flat angles P-C4'-P energy: -71.665 tors. eta vs tors. theta energy: -156.962 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1890.393076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.393076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.812651 (E_RNA) where: Base-Base interactions energy: -1361.627 where: short stacking energy: -596.921 Base-Backbone interact. energy: -3.820 local terms energy: -533.365361 where: bonds (distance) C4'-P energy: -82.059 bonds (distance) P-C4' energy: -102.045 flat angles C4'-P-C4' energy: -114.758 flat angles P-C4'-P energy: -73.709 tors. eta vs tors. theta energy: -160.794 Dist. restrs. and SS energy: 8.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1750.325723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.325723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.977831 (E_RNA) where: Base-Base interactions energy: -1255.908 where: short stacking energy: -530.723 Base-Backbone interact. energy: -1.620 local terms energy: -503.449456 where: bonds (distance) C4'-P energy: -94.911 bonds (distance) P-C4' energy: -93.497 flat angles C4'-P-C4' energy: -112.553 flat angles P-C4'-P energy: -71.875 tors. eta vs tors. theta energy: -130.613 Dist. restrs. and SS energy: 10.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1644.206003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.206003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.202769 (E_RNA) where: Base-Base interactions energy: -1183.772 where: short stacking energy: -492.214 Base-Backbone interact. energy: -0.312 local terms energy: -472.118857 where: bonds (distance) C4'-P energy: -69.614 bonds (distance) P-C4' energy: -106.569 flat angles C4'-P-C4' energy: -95.361 flat angles P-C4'-P energy: -66.136 tors. eta vs tors. theta energy: -134.439 Dist. restrs. and SS energy: 11.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1650.177746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.177746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.349716 (E_RNA) where: Base-Base interactions energy: -1194.066 where: short stacking energy: -473.750 Base-Backbone interact. energy: -0.377 local terms energy: -466.906145 where: bonds (distance) C4'-P energy: -91.464 bonds (distance) P-C4' energy: -77.944 flat angles C4'-P-C4' energy: -101.611 flat angles P-C4'-P energy: -67.970 tors. eta vs tors. theta energy: -127.917 Dist. restrs. and SS energy: 11.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1471.122193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.122193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.089969 (E_RNA) where: Base-Base interactions energy: -1077.932 where: short stacking energy: -439.294 Base-Backbone interact. energy: -1.764 local terms energy: -401.393122 where: bonds (distance) C4'-P energy: -75.980 bonds (distance) P-C4' energy: -82.596 flat angles C4'-P-C4' energy: -92.277 flat angles P-C4'-P energy: -51.049 tors. eta vs tors. theta energy: -99.491 Dist. restrs. and SS energy: 9.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2229.135069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.135069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.925654 (E_RNA) where: Base-Base interactions energy: -1605.514 where: short stacking energy: -673.680 Base-Backbone interact. energy: 0.123 local terms energy: -625.534255 where: bonds (distance) C4'-P energy: -100.539 bonds (distance) P-C4' energy: -109.067 flat angles C4'-P-C4' energy: -136.883 flat angles P-C4'-P energy: -90.593 tors. eta vs tors. theta energy: -188.453 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2139.304346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.304346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.183169 (E_RNA) where: Base-Base interactions energy: -1533.234 where: short stacking energy: -626.551 Base-Backbone interact. energy: -1.506 local terms energy: -607.442881 where: bonds (distance) C4'-P energy: -116.344 bonds (distance) P-C4' energy: -101.098 flat angles C4'-P-C4' energy: -124.330 flat angles P-C4'-P energy: -96.031 tors. eta vs tors. theta energy: -169.640 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2081.365501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.365501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.583959 (E_RNA) where: Base-Base interactions energy: -1500.116 where: short stacking energy: -614.442 Base-Backbone interact. energy: 2.794 local terms energy: -591.261801 where: bonds (distance) C4'-P energy: -101.541 bonds (distance) P-C4' energy: -101.740 flat angles C4'-P-C4' energy: -125.688 flat angles P-C4'-P energy: -92.596 tors. eta vs tors. theta energy: -169.696 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2039.303927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.303927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.845953 (E_RNA) where: Base-Base interactions energy: -1465.620 where: short stacking energy: -598.091 Base-Backbone interact. energy: -1.788 local terms energy: -575.438325 where: bonds (distance) C4'-P energy: -113.813 bonds (distance) P-C4' energy: -102.963 flat angles C4'-P-C4' energy: -124.016 flat angles P-C4'-P energy: -66.641 tors. eta vs tors. theta energy: -168.005 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1972.207056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.207056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.794998 (E_RNA) where: Base-Base interactions energy: -1441.441 where: short stacking energy: -573.910 Base-Backbone interact. energy: -4.079 local terms energy: -533.274847 where: bonds (distance) C4'-P energy: -74.555 bonds (distance) P-C4' energy: -110.224 flat angles C4'-P-C4' energy: -125.834 flat angles P-C4'-P energy: -65.305 tors. eta vs tors. theta energy: -157.358 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1904.080992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.080992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.349836 (E_RNA) where: Base-Base interactions energy: -1347.866 where: short stacking energy: -571.347 Base-Backbone interact. energy: 0.014 local terms energy: -562.497684 where: bonds (distance) C4'-P energy: -95.369 bonds (distance) P-C4' energy: -96.292 flat angles C4'-P-C4' energy: -125.147 flat angles P-C4'-P energy: -81.460 tors. eta vs tors. theta energy: -164.230 Dist. restrs. and SS energy: 6.269 (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: 207 Temperature: 1.200000 Total energy: -1772.819628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.819628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.820672 (E_RNA) where: Base-Base interactions energy: -1277.478 where: short stacking energy: -539.359 Base-Backbone interact. energy: -1.702 local terms energy: -501.641480 where: bonds (distance) C4'-P energy: -91.072 bonds (distance) P-C4' energy: -78.395 flat angles C4'-P-C4' energy: -112.952 flat angles P-C4'-P energy: -75.967 tors. eta vs tors. theta energy: -143.255 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1642.220079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.220079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.263803 (E_RNA) where: Base-Base interactions energy: -1179.319 where: short stacking energy: -493.210 Base-Backbone interact. energy: -2.392 local terms energy: -474.553164 where: bonds (distance) C4'-P energy: -88.987 bonds (distance) P-C4' energy: -99.799 flat angles C4'-P-C4' energy: -102.480 flat angles P-C4'-P energy: -67.840 tors. eta vs tors. theta energy: -115.447 Dist. restrs. and SS energy: 14.044 (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: 207 Temperature: 1.300000 Total energy: -1618.681445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.681445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.986661 (E_RNA) where: Base-Base interactions energy: -1182.585 where: short stacking energy: -468.466 Base-Backbone interact. energy: -2.306 local terms energy: -439.095924 where: bonds (distance) C4'-P energy: -94.650 bonds (distance) P-C4' energy: -90.879 flat angles C4'-P-C4' energy: -88.669 flat angles P-C4'-P energy: -62.099 tors. eta vs tors. theta energy: -102.800 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1544.927652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.927652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.866269 (E_RNA) where: Base-Base interactions energy: -1130.191 where: short stacking energy: -478.347 Base-Backbone interact. energy: 1.001 local terms energy: -424.676502 where: bonds (distance) C4'-P energy: -74.464 bonds (distance) P-C4' energy: -72.971 flat angles C4'-P-C4' energy: -98.996 flat angles P-C4'-P energy: -60.074 tors. eta vs tors. theta energy: -118.171 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2226.338751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.338751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.619930 (E_RNA) where: Base-Base interactions energy: -1593.052 where: short stacking energy: -642.321 Base-Backbone interact. energy: -1.232 local terms energy: -634.336290 where: bonds (distance) C4'-P energy: -125.507 bonds (distance) P-C4' energy: -115.573 flat angles C4'-P-C4' energy: -129.637 flat angles P-C4'-P energy: -93.702 tors. eta vs tors. theta energy: -169.917 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2149.197115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.197115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.597186 (E_RNA) where: Base-Base interactions energy: -1552.500 where: short stacking energy: -642.026 Base-Backbone interact. energy: -2.059 local terms energy: -596.038485 where: bonds (distance) C4'-P energy: -85.923 bonds (distance) P-C4' energy: -118.795 flat angles C4'-P-C4' energy: -128.496 flat angles P-C4'-P energy: -80.413 tors. eta vs tors. theta energy: -182.411 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: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2079.857328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.857328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.169986 (E_RNA) where: Base-Base interactions energy: -1504.630 where: short stacking energy: -623.214 Base-Backbone interact. energy: 4.180 local terms energy: -586.719791 where: bonds (distance) C4'-P energy: -98.741 bonds (distance) P-C4' energy: -108.361 flat angles C4'-P-C4' energy: -130.898 flat angles P-C4'-P energy: -81.531 tors. eta vs tors. theta energy: -167.189 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2029.586699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.586699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.481707 (E_RNA) where: Base-Base interactions energy: -1467.592 where: short stacking energy: -597.123 Base-Backbone interact. energy: -4.492 local terms energy: -564.397594 where: bonds (distance) C4'-P energy: -94.644 bonds (distance) P-C4' energy: -104.209 flat angles C4'-P-C4' energy: -126.321 flat angles P-C4'-P energy: -85.059 tors. eta vs tors. theta energy: -154.164 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1990.203481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.203481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.269659 (E_RNA) where: Base-Base interactions energy: -1437.327 where: short stacking energy: -580.383 Base-Backbone interact. energy: 0.191 local terms energy: -561.133370 where: bonds (distance) C4'-P energy: -96.276 bonds (distance) P-C4' energy: -98.337 flat angles C4'-P-C4' energy: -126.655 flat angles P-C4'-P energy: -81.455 tors. eta vs tors. theta energy: -158.410 Dist. restrs. and SS energy: 8.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1843.460649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.460649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.231437 (E_RNA) where: Base-Base interactions energy: -1332.605 where: short stacking energy: -567.636 Base-Backbone interact. energy: 1.882 local terms energy: -521.508688 where: bonds (distance) C4'-P energy: -91.917 bonds (distance) P-C4' energy: -95.758 flat angles C4'-P-C4' energy: -113.177 flat angles P-C4'-P energy: -68.935 tors. eta vs tors. theta energy: -151.722 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1766.155843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.155843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.363669 (E_RNA) where: Base-Base interactions energy: -1270.913 where: short stacking energy: -539.995 Base-Backbone interact. energy: -0.399 local terms energy: -507.052645 where: bonds (distance) C4'-P energy: -91.534 bonds (distance) P-C4' energy: -97.825 flat angles C4'-P-C4' energy: -105.082 flat angles P-C4'-P energy: -68.796 tors. eta vs tors. theta energy: -143.817 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1718.679687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.679687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.295972 (E_RNA) where: Base-Base interactions energy: -1266.516 where: short stacking energy: -513.880 Base-Backbone interact. energy: 2.782 local terms energy: -469.561766 where: bonds (distance) C4'-P energy: -95.486 bonds (distance) P-C4' energy: -99.601 flat angles C4'-P-C4' energy: -100.737 flat angles P-C4'-P energy: -58.002 tors. eta vs tors. theta energy: -115.735 Dist. restrs. and SS energy: 14.616 (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: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1640.727696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.727696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.100735 (E_RNA) where: Base-Base interactions energy: -1184.685 where: short stacking energy: -462.181 Base-Backbone interact. energy: -1.423 local terms energy: -460.992521 where: bonds (distance) C4'-P energy: -85.747 bonds (distance) P-C4' energy: -105.310 flat angles C4'-P-C4' energy: -102.849 flat angles P-C4'-P energy: -57.247 tors. eta vs tors. theta energy: -109.840 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1452.819191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.819191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.177065 (E_RNA) where: Base-Base interactions energy: -1033.709 where: short stacking energy: -445.315 Base-Backbone interact. energy: 0.147 local terms energy: -432.615208 where: bonds (distance) C4'-P energy: -100.986 bonds (distance) P-C4' energy: -100.985 flat angles C4'-P-C4' energy: -94.734 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -95.032 Dist. restrs. and SS energy: 13.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2228.657380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.657380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.474206 (E_RNA) where: Base-Base interactions energy: -1619.174 where: short stacking energy: -679.967 Base-Backbone interact. energy: -0.018 local terms energy: -612.281988 where: bonds (distance) C4'-P energy: -109.336 bonds (distance) P-C4' energy: -101.066 flat angles C4'-P-C4' energy: -132.506 flat angles P-C4'-P energy: -79.234 tors. eta vs tors. theta energy: -190.140 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2144.912952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.912952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.217318 (E_RNA) where: Base-Base interactions energy: -1550.091 where: short stacking energy: -653.192 Base-Backbone interact. energy: -3.369 local terms energy: -598.757063 where: bonds (distance) C4'-P energy: -105.347 bonds (distance) P-C4' energy: -111.719 flat angles C4'-P-C4' energy: -115.367 flat angles P-C4'-P energy: -81.340 tors. eta vs tors. theta energy: -184.984 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2142.070890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.070890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.759338 (E_RNA) where: Base-Base interactions energy: -1541.458 where: short stacking energy: -627.651 Base-Backbone interact. energy: -3.024 local terms energy: -599.277699 where: bonds (distance) C4'-P energy: -108.535 bonds (distance) P-C4' energy: -114.809 flat angles C4'-P-C4' energy: -129.946 flat angles P-C4'-P energy: -75.979 tors. eta vs tors. theta energy: -170.007 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: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1993.151927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.151927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.634736 (E_RNA) where: Base-Base interactions energy: -1456.781 where: short stacking energy: -594.270 Base-Backbone interact. energy: -1.766 local terms energy: -540.087274 where: bonds (distance) C4'-P energy: -97.722 bonds (distance) P-C4' energy: -90.459 flat angles C4'-P-C4' energy: -117.171 flat angles P-C4'-P energy: -79.157 tors. eta vs tors. theta energy: -155.579 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1948.961393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.961393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.259998 (E_RNA) where: Base-Base interactions energy: -1427.059 where: short stacking energy: -585.100 Base-Backbone interact. energy: -2.101 local terms energy: -523.100304 where: bonds (distance) C4'-P energy: -81.963 bonds (distance) P-C4' energy: -101.237 flat angles C4'-P-C4' energy: -110.261 flat angles P-C4'-P energy: -77.208 tors. eta vs tors. theta energy: -152.431 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1824.804170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.804170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.704326 (E_RNA) where: Base-Base interactions energy: -1335.695 where: short stacking energy: -569.786 Base-Backbone interact. energy: 2.975 local terms energy: -495.984113 where: bonds (distance) C4'-P energy: -95.170 bonds (distance) P-C4' energy: -93.809 flat angles C4'-P-C4' energy: -105.295 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -147.550 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1808.107947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.107947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.395953 (E_RNA) where: Base-Base interactions energy: -1308.986 where: short stacking energy: -532.576 Base-Backbone interact. energy: 1.102 local terms energy: -508.512290 where: bonds (distance) C4'-P energy: -84.250 bonds (distance) P-C4' energy: -108.679 flat angles C4'-P-C4' energy: -102.068 flat angles P-C4'-P energy: -74.583 tors. eta vs tors. theta energy: -138.932 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1684.749911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.749911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.105440 (E_RNA) where: Base-Base interactions energy: -1204.447 where: short stacking energy: -498.950 Base-Backbone interact. energy: -3.488 local terms energy: -485.171427 where: bonds (distance) C4'-P energy: -85.383 bonds (distance) P-C4' energy: -87.138 flat angles C4'-P-C4' energy: -111.732 flat angles P-C4'-P energy: -70.287 tors. eta vs tors. theta energy: -130.632 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1652.076035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.076035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.126766 (E_RNA) where: Base-Base interactions energy: -1191.971 where: short stacking energy: -499.107 Base-Backbone interact. energy: 0.133 local terms energy: -469.288523 where: bonds (distance) C4'-P energy: -86.500 bonds (distance) P-C4' energy: -92.254 flat angles C4'-P-C4' energy: -98.418 flat angles P-C4'-P energy: -70.092 tors. eta vs tors. theta energy: -122.025 Dist. restrs. and SS energy: 9.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1473.903204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.903204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.660578 (E_RNA) where: Base-Base interactions energy: -1047.848 where: short stacking energy: -433.542 Base-Backbone interact. energy: -0.238 local terms energy: -438.574284 where: bonds (distance) C4'-P energy: -80.859 bonds (distance) P-C4' energy: -97.116 flat angles C4'-P-C4' energy: -96.064 flat angles P-C4'-P energy: -74.050 tors. eta vs tors. theta energy: -90.486 Dist. restrs. and SS energy: 12.757 (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: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2232.458006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.458006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.229006 (E_RNA) where: Base-Base interactions energy: -1621.307 where: short stacking energy: -658.837 Base-Backbone interact. energy: -3.141 local terms energy: -609.781569 where: bonds (distance) C4'-P energy: -104.616 bonds (distance) P-C4' energy: -119.796 flat angles C4'-P-C4' energy: -131.682 flat angles P-C4'-P energy: -77.985 tors. eta vs tors. theta energy: -175.703 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2140.687878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.687878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.187306 (E_RNA) where: Base-Base interactions energy: -1533.746 where: short stacking energy: -639.562 Base-Backbone interact. energy: -0.901 local terms energy: -618.540442 where: bonds (distance) C4'-P energy: -110.140 bonds (distance) P-C4' energy: -116.378 flat angles C4'-P-C4' energy: -116.432 flat angles P-C4'-P energy: -94.629 tors. eta vs tors. theta energy: -180.962 Dist. restrs. and SS energy: 12.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2106.332623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.332623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.623292 (E_RNA) where: Base-Base interactions energy: -1517.862 where: short stacking energy: -627.554 Base-Backbone interact. energy: 1.621 local terms energy: -593.381931 where: bonds (distance) C4'-P energy: -102.765 bonds (distance) P-C4' energy: -117.437 flat angles C4'-P-C4' energy: -121.471 flat angles P-C4'-P energy: -76.752 tors. eta vs tors. theta energy: -174.956 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1998.899626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.899626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.425435 (E_RNA) where: Base-Base interactions energy: -1448.097 where: short stacking energy: -592.736 Base-Backbone interact. energy: -0.083 local terms energy: -555.245024 where: bonds (distance) C4'-P energy: -97.484 bonds (distance) P-C4' energy: -107.331 flat angles C4'-P-C4' energy: -114.688 flat angles P-C4'-P energy: -70.161 tors. eta vs tors. theta energy: -165.580 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: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1982.229287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.229287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.582759 (E_RNA) where: Base-Base interactions energy: -1441.252 where: short stacking energy: -589.622 Base-Backbone interact. energy: -2.405 local terms energy: -540.925737 where: bonds (distance) C4'-P energy: -89.709 bonds (distance) P-C4' energy: -91.576 flat angles C4'-P-C4' energy: -128.008 flat angles P-C4'-P energy: -79.017 tors. eta vs tors. theta energy: -152.615 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1803.476068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.476068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.947806 (E_RNA) where: Base-Base interactions energy: -1310.782 where: short stacking energy: -540.830 Base-Backbone interact. energy: -2.305 local terms energy: -497.861306 where: bonds (distance) C4'-P energy: -96.866 bonds (distance) P-C4' energy: -96.264 flat angles C4'-P-C4' energy: -102.338 flat angles P-C4'-P energy: -74.124 tors. eta vs tors. theta energy: -128.268 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1841.148649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.148649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.971154 (E_RNA) where: Base-Base interactions energy: -1329.617 where: short stacking energy: -542.613 Base-Backbone interact. energy: 0.980 local terms energy: -520.334481 where: bonds (distance) C4'-P energy: -86.436 bonds (distance) P-C4' energy: -93.189 flat angles C4'-P-C4' energy: -124.354 flat angles P-C4'-P energy: -65.247 tors. eta vs tors. theta energy: -151.109 Dist. restrs. and SS energy: 7.823 (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: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1736.035655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.035655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.769116 (E_RNA) where: Base-Base interactions energy: -1228.578 where: short stacking energy: -504.628 Base-Backbone interact. energy: -1.460 local terms energy: -512.730970 where: bonds (distance) C4'-P energy: -99.117 bonds (distance) P-C4' energy: -101.407 flat angles C4'-P-C4' energy: -109.920 flat angles P-C4'-P energy: -74.050 tors. eta vs tors. theta energy: -128.236 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: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1608.852896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.852896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.952074 (E_RNA) where: Base-Base interactions energy: -1192.722 where: short stacking energy: -506.844 Base-Backbone interact. energy: 6.612 local terms energy: -429.842072 where: bonds (distance) C4'-P energy: -75.904 bonds (distance) P-C4' energy: -88.180 flat angles C4'-P-C4' energy: -96.358 flat angles P-C4'-P energy: -58.767 tors. eta vs tors. theta energy: -110.634 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: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1461.484708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.484708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.393664 (E_RNA) where: Base-Base interactions energy: -1037.218 where: short stacking energy: -435.489 Base-Backbone interact. energy: -1.592 local terms energy: -434.583559 where: bonds (distance) C4'-P energy: -76.152 bonds (distance) P-C4' energy: -86.516 flat angles C4'-P-C4' energy: -106.280 flat angles P-C4'-P energy: -64.617 tors. eta vs tors. theta energy: -101.018 Dist. restrs. and SS energy: 11.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2208.943929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.943929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.094404 (E_RNA) where: Base-Base interactions energy: -1575.591 where: short stacking energy: -667.108 Base-Backbone interact. energy: -2.006 local terms energy: -633.497186 where: bonds (distance) C4'-P energy: -118.995 bonds (distance) P-C4' energy: -116.889 flat angles C4'-P-C4' energy: -131.019 flat angles P-C4'-P energy: -88.967 tors. eta vs tors. theta energy: -177.626 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: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2126.821032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.821032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.823001 (E_RNA) where: Base-Base interactions energy: -1532.725 where: short stacking energy: -649.636 Base-Backbone interact. energy: -2.412 local terms energy: -601.686261 where: bonds (distance) C4'-P energy: -116.661 bonds (distance) P-C4' energy: -103.871 flat angles C4'-P-C4' energy: -122.883 flat angles P-C4'-P energy: -86.308 tors. eta vs tors. theta energy: -171.964 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: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2084.003612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.003612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.145659 (E_RNA) where: Base-Base interactions energy: -1510.064 where: short stacking energy: -621.615 Base-Backbone interact. energy: 0.366 local terms energy: -576.448148 where: bonds (distance) C4'-P energy: -106.970 bonds (distance) P-C4' energy: -107.000 flat angles C4'-P-C4' energy: -122.104 flat angles P-C4'-P energy: -80.520 tors. eta vs tors. theta energy: -159.855 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: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2019.377187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.377187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.092448 (E_RNA) where: Base-Base interactions energy: -1481.001 where: short stacking energy: -589.293 Base-Backbone interact. energy: -2.865 local terms energy: -544.226940 where: bonds (distance) C4'-P energy: -100.646 bonds (distance) P-C4' energy: -94.165 flat angles C4'-P-C4' energy: -113.295 flat angles P-C4'-P energy: -72.225 tors. eta vs tors. theta energy: -163.895 Dist. restrs. and SS energy: 8.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1956.843311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.843311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.751821 (E_RNA) where: Base-Base interactions energy: -1404.350 where: short stacking energy: -553.953 Base-Backbone interact. energy: -0.338 local terms energy: -556.062894 where: bonds (distance) C4'-P energy: -105.942 bonds (distance) P-C4' energy: -100.563 flat angles C4'-P-C4' energy: -123.427 flat angles P-C4'-P energy: -68.688 tors. eta vs tors. theta energy: -157.442 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: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1860.616908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.616908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.122876 (E_RNA) where: Base-Base interactions energy: -1352.010 where: short stacking energy: -553.767 Base-Backbone interact. energy: -1.501 local terms energy: -513.612033 where: bonds (distance) C4'-P energy: -95.680 bonds (distance) P-C4' energy: -87.992 flat angles C4'-P-C4' energy: -112.168 flat angles P-C4'-P energy: -79.459 tors. eta vs tors. theta energy: -138.312 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1766.447032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.447032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.418161 (E_RNA) where: Base-Base interactions energy: -1275.783 where: short stacking energy: -507.659 Base-Backbone interact. energy: 0.808 local terms energy: -497.443371 where: bonds (distance) C4'-P energy: -92.039 bonds (distance) P-C4' energy: -96.418 flat angles C4'-P-C4' energy: -103.503 flat angles P-C4'-P energy: -73.728 tors. eta vs tors. theta energy: -131.755 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1705.230307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.230307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.879321 (E_RNA) where: Base-Base interactions energy: -1247.687 where: short stacking energy: -491.026 Base-Backbone interact. energy: 1.315 local terms energy: -466.506764 where: bonds (distance) C4'-P energy: -81.742 bonds (distance) P-C4' energy: -92.382 flat angles C4'-P-C4' energy: -109.585 flat angles P-C4'-P energy: -45.164 tors. eta vs tors. theta energy: -137.634 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1603.386607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.386607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.292879 (E_RNA) where: Base-Base interactions energy: -1160.392 where: short stacking energy: -502.025 Base-Backbone interact. energy: 1.244 local terms energy: -455.145280 where: bonds (distance) C4'-P energy: -81.837 bonds (distance) P-C4' energy: -84.146 flat angles C4'-P-C4' energy: -116.760 flat angles P-C4'-P energy: -50.230 tors. eta vs tors. theta energy: -122.172 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: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1464.678936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.678936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.220468 (E_RNA) where: Base-Base interactions energy: -1045.092 where: short stacking energy: -430.241 Base-Backbone interact. energy: -1.095 local terms energy: -427.033337 where: bonds (distance) C4'-P energy: -64.762 bonds (distance) P-C4' energy: -107.012 flat angles C4'-P-C4' energy: -96.928 flat angles P-C4'-P energy: -54.171 tors. eta vs tors. theta energy: -104.160 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2231.657603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.657603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.132947 (E_RNA) where: Base-Base interactions energy: -1603.760 where: short stacking energy: -645.793 Base-Backbone interact. energy: -0.532 local terms energy: -629.840657 where: bonds (distance) C4'-P energy: -111.077 bonds (distance) P-C4' energy: -120.656 flat angles C4'-P-C4' energy: -136.102 flat angles P-C4'-P energy: -86.555 tors. eta vs tors. theta energy: -175.450 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2140.451528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.451528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.103162 (E_RNA) where: Base-Base interactions energy: -1558.960 where: short stacking energy: -645.853 Base-Backbone interact. energy: -2.130 local terms energy: -587.013191 where: bonds (distance) C4'-P energy: -106.425 bonds (distance) P-C4' energy: -99.407 flat angles C4'-P-C4' energy: -121.358 flat angles P-C4'-P energy: -83.166 tors. eta vs tors. theta energy: -176.657 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2021.080299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.080299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.376848 (E_RNA) where: Base-Base interactions energy: -1439.615 where: short stacking energy: -603.939 Base-Backbone interact. energy: -0.826 local terms energy: -583.935267 where: bonds (distance) C4'-P energy: -114.175 bonds (distance) P-C4' energy: -111.956 flat angles C4'-P-C4' energy: -120.794 flat angles P-C4'-P energy: -83.133 tors. eta vs tors. theta energy: -153.877 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: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2028.969020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.969020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.647176 (E_RNA) where: Base-Base interactions energy: -1453.927 where: short stacking energy: -603.472 Base-Backbone interact. energy: -1.753 local terms energy: -579.967521 where: bonds (distance) C4'-P energy: -99.437 bonds (distance) P-C4' energy: -99.936 flat angles C4'-P-C4' energy: -128.504 flat angles P-C4'-P energy: -79.557 tors. eta vs tors. theta energy: -172.533 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1956.298960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.298960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.727273 (E_RNA) where: Base-Base interactions energy: -1405.218 where: short stacking energy: -576.948 Base-Backbone interact. energy: -0.137 local terms energy: -559.373099 where: bonds (distance) C4'-P energy: -91.445 bonds (distance) P-C4' energy: -93.750 flat angles C4'-P-C4' energy: -127.520 flat angles P-C4'-P energy: -81.540 tors. eta vs tors. theta energy: -165.119 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1909.025169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.025169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.237894 (E_RNA) where: Base-Base interactions energy: -1382.124 where: short stacking energy: -570.365 Base-Backbone interact. energy: 1.672 local terms energy: -536.786017 where: bonds (distance) C4'-P energy: -92.337 bonds (distance) P-C4' energy: -109.808 flat angles C4'-P-C4' energy: -107.390 flat angles P-C4'-P energy: -73.146 tors. eta vs tors. theta energy: -154.105 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1777.122233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.122233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.060941 (E_RNA) where: Base-Base interactions energy: -1293.250 where: short stacking energy: -534.088 Base-Backbone interact. energy: 1.392 local terms energy: -503.203218 where: bonds (distance) C4'-P energy: -80.367 bonds (distance) P-C4' energy: -99.607 flat angles C4'-P-C4' energy: -117.332 flat angles P-C4'-P energy: -82.139 tors. eta vs tors. theta energy: -123.757 Dist. restrs. and SS energy: 17.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1698.609549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.609549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.383190 (E_RNA) where: Base-Base interactions energy: -1207.530 where: short stacking energy: -507.209 Base-Backbone interact. energy: 0.211 local terms energy: -499.064214 where: bonds (distance) C4'-P energy: -92.771 bonds (distance) P-C4' energy: -98.219 flat angles C4'-P-C4' energy: -108.143 flat angles P-C4'-P energy: -68.427 tors. eta vs tors. theta energy: -131.504 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: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1600.706797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.706797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.153129 (E_RNA) where: Base-Base interactions energy: -1151.154 where: short stacking energy: -478.241 Base-Backbone interact. energy: 4.378 local terms energy: -466.377034 where: bonds (distance) C4'-P energy: -80.996 bonds (distance) P-C4' energy: -98.162 flat angles C4'-P-C4' energy: -89.226 flat angles P-C4'-P energy: -79.713 tors. eta vs tors. theta energy: -118.281 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1566.786956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.786956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.489511 (E_RNA) where: Base-Base interactions energy: -1152.139 where: short stacking energy: -498.937 Base-Backbone interact. energy: 1.898 local terms energy: -433.248373 where: bonds (distance) C4'-P energy: -60.336 bonds (distance) P-C4' energy: -89.322 flat angles C4'-P-C4' energy: -99.970 flat angles P-C4'-P energy: -66.767 tors. eta vs tors. theta energy: -116.854 Dist. restrs. and SS energy: 16.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2200.558653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.558653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.500462 (E_RNA) where: Base-Base interactions energy: -1578.492 where: short stacking energy: -658.735 Base-Backbone interact. energy: -2.316 local terms energy: -621.693132 where: bonds (distance) C4'-P energy: -98.546 bonds (distance) P-C4' energy: -122.437 flat angles C4'-P-C4' energy: -132.732 flat angles P-C4'-P energy: -91.125 tors. eta vs tors. theta energy: -176.852 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2131.411039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.411039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.224052 (E_RNA) where: Base-Base interactions energy: -1531.833 where: short stacking energy: -650.254 Base-Backbone interact. energy: -1.902 local terms energy: -605.489319 where: bonds (distance) C4'-P energy: -102.375 bonds (distance) P-C4' energy: -116.033 flat angles C4'-P-C4' energy: -132.128 flat angles P-C4'-P energy: -89.370 tors. eta vs tors. theta energy: -165.583 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2060.128857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.128857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.378015 (E_RNA) where: Base-Base interactions energy: -1489.048 where: short stacking energy: -593.136 Base-Backbone interact. energy: -3.347 local terms energy: -571.983760 where: bonds (distance) C4'-P energy: -98.481 bonds (distance) P-C4' energy: -115.013 flat angles C4'-P-C4' energy: -116.694 flat angles P-C4'-P energy: -82.402 tors. eta vs tors. theta energy: -159.393 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: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2021.610705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.610705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.516110 (E_RNA) where: Base-Base interactions energy: -1449.442 where: short stacking energy: -584.325 Base-Backbone interact. energy: -3.078 local terms energy: -573.995502 where: bonds (distance) C4'-P energy: -107.017 bonds (distance) P-C4' energy: -99.132 flat angles C4'-P-C4' energy: -123.721 flat angles P-C4'-P energy: -75.521 tors. eta vs tors. theta energy: -168.604 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1979.497222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.497222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.503615 (E_RNA) where: Base-Base interactions energy: -1424.323 where: short stacking energy: -578.740 Base-Backbone interact. energy: -2.297 local terms energy: -555.883100 where: bonds (distance) C4'-P energy: -110.333 bonds (distance) P-C4' energy: -103.621 flat angles C4'-P-C4' energy: -112.028 flat angles P-C4'-P energy: -78.724 tors. eta vs tors. theta energy: -151.177 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1880.890978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.890978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.775671 (E_RNA) where: Base-Base interactions energy: -1351.106 where: short stacking energy: -567.051 Base-Backbone interact. energy: -1.427 local terms energy: -535.242578 where: bonds (distance) C4'-P energy: -100.740 bonds (distance) P-C4' energy: -97.412 flat angles C4'-P-C4' energy: -111.730 flat angles P-C4'-P energy: -74.826 tors. eta vs tors. theta energy: -150.535 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: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1772.834874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.834874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.274954 (E_RNA) where: Base-Base interactions energy: -1291.864 where: short stacking energy: -511.504 Base-Backbone interact. energy: -0.030 local terms energy: -492.380841 where: bonds (distance) C4'-P energy: -84.306 bonds (distance) P-C4' energy: -93.133 flat angles C4'-P-C4' energy: -116.822 flat angles P-C4'-P energy: -73.780 tors. eta vs tors. theta energy: -124.341 Dist. restrs. and SS energy: 11.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1706.258223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.258223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.088135 (E_RNA) where: Base-Base interactions energy: -1233.658 where: short stacking energy: -514.827 Base-Backbone interact. energy: -0.576 local terms energy: -480.854439 where: bonds (distance) C4'-P energy: -85.198 bonds (distance) P-C4' energy: -73.474 flat angles C4'-P-C4' energy: -124.219 flat angles P-C4'-P energy: -69.174 tors. eta vs tors. theta energy: -128.790 Dist. restrs. and SS energy: 8.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1560.490653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.490653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.381872 (E_RNA) where: Base-Base interactions energy: -1120.918 where: short stacking energy: -460.418 Base-Backbone interact. energy: -1.195 local terms energy: -447.268639 where: bonds (distance) C4'-P energy: -91.004 bonds (distance) P-C4' energy: -81.274 flat angles C4'-P-C4' energy: -101.928 flat angles P-C4'-P energy: -65.190 tors. eta vs tors. theta energy: -107.872 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1557.416812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.416812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.397153 (E_RNA) where: Base-Base interactions energy: -1144.198 where: short stacking energy: -470.760 Base-Backbone interact. energy: -2.391 local terms energy: -420.807961 where: bonds (distance) C4'-P energy: -92.571 bonds (distance) P-C4' energy: -85.022 flat angles C4'-P-C4' energy: -88.549 flat angles P-C4'-P energy: -46.800 tors. eta vs tors. theta energy: -107.866 Dist. restrs. and SS energy: 9.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2219.835749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.835749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.284093 (E_RNA) where: Base-Base interactions energy: -1585.051 where: short stacking energy: -675.001 Base-Backbone interact. energy: 0.220 local terms energy: -635.453461 where: bonds (distance) C4'-P energy: -118.111 bonds (distance) P-C4' energy: -117.821 flat angles C4'-P-C4' energy: -137.554 flat angles P-C4'-P energy: -81.634 tors. eta vs tors. theta energy: -180.333 Dist. restrs. and SS energy: 0.448 (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: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2132.067154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.067154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.649140 (E_RNA) where: Base-Base interactions energy: -1559.378 where: short stacking energy: -635.720 Base-Backbone interact. energy: -4.148 local terms energy: -578.122496 where: bonds (distance) C4'-P energy: -102.030 bonds (distance) P-C4' energy: -105.819 flat angles C4'-P-C4' energy: -127.698 flat angles P-C4'-P energy: -73.050 tors. eta vs tors. theta energy: -169.525 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2072.566034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.566034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.267627 (E_RNA) where: Base-Base interactions energy: -1493.102 where: short stacking energy: -618.517 Base-Backbone interact. energy: -3.963 local terms energy: -580.202677 where: bonds (distance) C4'-P energy: -103.899 bonds (distance) P-C4' energy: -103.034 flat angles C4'-P-C4' energy: -125.813 flat angles P-C4'-P energy: -75.189 tors. eta vs tors. theta energy: -172.268 Dist. restrs. and SS energy: 4.702 (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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2001.923611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.923611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.444894 (E_RNA) where: Base-Base interactions energy: -1456.005 where: short stacking energy: -589.720 Base-Backbone interact. energy: 0.654 local terms energy: -549.093334 where: bonds (distance) C4'-P energy: -100.754 bonds (distance) P-C4' energy: -91.393 flat angles C4'-P-C4' energy: -120.961 flat angles P-C4'-P energy: -77.770 tors. eta vs tors. theta energy: -158.216 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1946.042717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.042717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.208160 (E_RNA) where: Base-Base interactions energy: -1424.633 where: short stacking energy: -582.894 Base-Backbone interact. energy: -4.478 local terms energy: -525.097590 where: bonds (distance) C4'-P energy: -81.945 bonds (distance) P-C4' energy: -101.721 flat angles C4'-P-C4' energy: -112.521 flat angles P-C4'-P energy: -75.488 tors. eta vs tors. theta energy: -153.422 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1950.120976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.120976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.160239 (E_RNA) where: Base-Base interactions energy: -1378.196 where: short stacking energy: -575.632 Base-Backbone interact. energy: 2.841 local terms energy: -582.804674 where: bonds (distance) C4'-P energy: -102.768 bonds (distance) P-C4' energy: -113.788 flat angles C4'-P-C4' energy: -115.403 flat angles P-C4'-P energy: -84.097 tors. eta vs tors. theta energy: -166.749 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1746.976032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.976032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.116955 (E_RNA) where: Base-Base interactions energy: -1279.930 where: short stacking energy: -505.113 Base-Backbone interact. energy: 5.880 local terms energy: -478.066542 where: bonds (distance) C4'-P energy: -93.458 bonds (distance) P-C4' energy: -86.613 flat angles C4'-P-C4' energy: -111.949 flat angles P-C4'-P energy: -66.127 tors. eta vs tors. theta energy: -119.919 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: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1731.357271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.357271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.476553 (E_RNA) where: Base-Base interactions energy: -1248.719 where: short stacking energy: -507.345 Base-Backbone interact. energy: -1.574 local terms energy: -486.183733 where: bonds (distance) C4'-P energy: -78.696 bonds (distance) P-C4' energy: -98.107 flat angles C4'-P-C4' energy: -116.607 flat angles P-C4'-P energy: -73.984 tors. eta vs tors. theta energy: -118.791 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1608.418056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.418056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.175530 (E_RNA) where: Base-Base interactions energy: -1173.002 where: short stacking energy: -490.880 Base-Backbone interact. energy: -0.920 local terms energy: -448.253300 where: bonds (distance) C4'-P energy: -88.946 bonds (distance) P-C4' energy: -99.862 flat angles C4'-P-C4' energy: -94.133 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -122.365 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: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1520.533325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.533325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.772557 (E_RNA) where: Base-Base interactions energy: -1098.958 where: short stacking energy: -442.039 Base-Backbone interact. energy: -2.360 local terms energy: -430.454604 where: bonds (distance) C4'-P energy: -78.718 bonds (distance) P-C4' energy: -87.339 flat angles C4'-P-C4' energy: -106.226 flat angles P-C4'-P energy: -53.138 tors. eta vs tors. theta energy: -105.033 Dist. restrs. and SS energy: 11.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2203.664761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.664761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.617830 (E_RNA) where: Base-Base interactions energy: -1588.726 where: short stacking energy: -656.260 Base-Backbone interact. energy: 0.523 local terms energy: -616.414449 where: bonds (distance) C4'-P energy: -115.361 bonds (distance) P-C4' energy: -102.089 flat angles C4'-P-C4' energy: -127.635 flat angles P-C4'-P energy: -95.432 tors. eta vs tors. theta energy: -175.897 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2133.706665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.706665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.789814 (E_RNA) where: Base-Base interactions energy: -1523.202 where: short stacking energy: -623.749 Base-Backbone interact. energy: -2.484 local terms energy: -615.104344 where: bonds (distance) C4'-P energy: -111.288 bonds (distance) P-C4' energy: -114.288 flat angles C4'-P-C4' energy: -125.247 flat angles P-C4'-P energy: -91.432 tors. eta vs tors. theta energy: -172.850 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2091.064638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.064638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.127511 (E_RNA) where: Base-Base interactions energy: -1481.137 where: short stacking energy: -620.467 Base-Backbone interact. energy: -3.188 local terms energy: -610.802585 where: bonds (distance) C4'-P energy: -105.392 bonds (distance) P-C4' energy: -115.685 flat angles C4'-P-C4' energy: -124.166 flat angles P-C4'-P energy: -87.210 tors. eta vs tors. theta energy: -178.351 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2049.692176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.692176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.221929 (E_RNA) where: Base-Base interactions energy: -1477.575 where: short stacking energy: -626.389 Base-Backbone interact. energy: 4.912 local terms energy: -582.558713 where: bonds (distance) C4'-P energy: -102.253 bonds (distance) P-C4' energy: -104.705 flat angles C4'-P-C4' energy: -126.376 flat angles P-C4'-P energy: -81.048 tors. eta vs tors. theta energy: -168.177 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1967.705723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.705723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.754302 (E_RNA) where: Base-Base interactions energy: -1433.515 where: short stacking energy: -592.856 Base-Backbone interact. energy: -2.438 local terms energy: -537.801702 where: bonds (distance) C4'-P energy: -98.124 bonds (distance) P-C4' energy: -84.282 flat angles C4'-P-C4' energy: -122.795 flat angles P-C4'-P energy: -76.821 tors. eta vs tors. theta energy: -155.779 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1909.382759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.382759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.206646 (E_RNA) where: Base-Base interactions energy: -1379.345 where: short stacking energy: -564.221 Base-Backbone interact. energy: -0.240 local terms energy: -532.622274 where: bonds (distance) C4'-P energy: -98.957 bonds (distance) P-C4' energy: -112.948 flat angles C4'-P-C4' energy: -103.012 flat angles P-C4'-P energy: -69.969 tors. eta vs tors. theta energy: -147.736 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1737.583473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.583473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.485164 (E_RNA) where: Base-Base interactions energy: -1255.611 where: short stacking energy: -492.745 Base-Backbone interact. energy: -1.237 local terms energy: -495.637634 where: bonds (distance) C4'-P energy: -104.781 bonds (distance) P-C4' energy: -96.133 flat angles C4'-P-C4' energy: -108.486 flat angles P-C4'-P energy: -70.485 tors. eta vs tors. theta energy: -115.752 Dist. restrs. and SS energy: 14.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1655.314835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.314835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.999267 (E_RNA) where: Base-Base interactions energy: -1182.352 where: short stacking energy: -503.553 Base-Backbone interact. energy: -3.597 local terms energy: -484.050771 where: bonds (distance) C4'-P energy: -105.191 bonds (distance) P-C4' energy: -95.624 flat angles C4'-P-C4' energy: -97.839 flat angles P-C4'-P energy: -59.049 tors. eta vs tors. theta energy: -126.349 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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1674.994758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.994758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.202652 (E_RNA) where: Base-Base interactions energy: -1229.179 where: short stacking energy: -497.415 Base-Backbone interact. energy: 4.168 local terms energy: -457.192408 where: bonds (distance) C4'-P energy: -98.249 bonds (distance) P-C4' energy: -73.477 flat angles C4'-P-C4' energy: -106.219 flat angles P-C4'-P energy: -58.534 tors. eta vs tors. theta energy: -120.713 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1574.836518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.836518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.598770 (E_RNA) where: Base-Base interactions energy: -1123.606 where: short stacking energy: -464.864 Base-Backbone interact. energy: -0.285 local terms energy: -460.708093 where: bonds (distance) C4'-P energy: -99.470 bonds (distance) P-C4' energy: -75.185 flat angles C4'-P-C4' energy: -100.239 flat angles P-C4'-P energy: -68.614 tors. eta vs tors. theta energy: -117.199 Dist. restrs. and SS energy: 9.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2218.092141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.092141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.313521 (E_RNA) where: Base-Base interactions energy: -1589.110 where: short stacking energy: -660.584 Base-Backbone interact. energy: -1.211 local terms energy: -631.992458 where: bonds (distance) C4'-P energy: -113.911 bonds (distance) P-C4' energy: -108.443 flat angles C4'-P-C4' energy: -140.112 flat angles P-C4'-P energy: -87.568 tors. eta vs tors. theta energy: -181.960 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2113.773866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.773866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.031161 (E_RNA) where: Base-Base interactions energy: -1534.997 where: short stacking energy: -635.618 Base-Backbone interact. energy: 0.341 local terms energy: -587.375721 where: bonds (distance) C4'-P energy: -108.793 bonds (distance) P-C4' energy: -99.792 flat angles C4'-P-C4' energy: -124.514 flat angles P-C4'-P energy: -81.440 tors. eta vs tors. theta energy: -172.837 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2070.507016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.507016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.713756 (E_RNA) where: Base-Base interactions energy: -1494.256 where: short stacking energy: -613.346 Base-Backbone interact. energy: -2.325 local terms energy: -577.133502 where: bonds (distance) C4'-P energy: -80.457 bonds (distance) P-C4' energy: -115.292 flat angles C4'-P-C4' energy: -115.409 flat angles P-C4'-P energy: -94.048 tors. eta vs tors. theta energy: -171.928 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: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2003.823223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.823223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.383379 (E_RNA) where: Base-Base interactions energy: -1446.175 where: short stacking energy: -592.157 Base-Backbone interact. energy: -2.185 local terms energy: -560.023211 where: bonds (distance) C4'-P energy: -99.555 bonds (distance) P-C4' energy: -106.090 flat angles C4'-P-C4' energy: -114.523 flat angles P-C4'-P energy: -82.389 tors. eta vs tors. theta energy: -157.466 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1916.961701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.961701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.507997 (E_RNA) where: Base-Base interactions energy: -1391.916 where: short stacking energy: -562.889 Base-Backbone interact. energy: -0.760 local terms energy: -530.831758 where: bonds (distance) C4'-P energy: -89.272 bonds (distance) P-C4' energy: -106.191 flat angles C4'-P-C4' energy: -114.955 flat angles P-C4'-P energy: -72.814 tors. eta vs tors. theta energy: -147.600 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1908.699008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.699008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.930299 (E_RNA) where: Base-Base interactions energy: -1370.764 where: short stacking energy: -551.683 Base-Backbone interact. energy: -1.270 local terms energy: -545.895852 where: bonds (distance) C4'-P energy: -107.500 bonds (distance) P-C4' energy: -94.643 flat angles C4'-P-C4' energy: -110.092 flat angles P-C4'-P energy: -82.770 tors. eta vs tors. theta energy: -150.891 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1704.270169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.270169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.741957 (E_RNA) where: Base-Base interactions energy: -1222.193 where: short stacking energy: -510.113 Base-Backbone interact. energy: -0.725 local terms energy: -488.824535 where: bonds (distance) C4'-P energy: -96.643 bonds (distance) P-C4' energy: -102.075 flat angles C4'-P-C4' energy: -98.067 flat angles P-C4'-P energy: -60.598 tors. eta vs tors. theta energy: -131.440 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: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1708.020945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.020945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.710024 (E_RNA) where: Base-Base interactions energy: -1248.266 where: short stacking energy: -508.473 Base-Backbone interact. energy: -2.213 local terms energy: -472.230791 where: bonds (distance) C4'-P energy: -78.678 bonds (distance) P-C4' energy: -89.328 flat angles C4'-P-C4' energy: -105.713 flat angles P-C4'-P energy: -69.625 tors. eta vs tors. theta energy: -128.887 Dist. restrs. and SS energy: 14.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1683.317075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.317075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.460722 (E_RNA) where: Base-Base interactions energy: -1210.624 where: short stacking energy: -498.593 Base-Backbone interact. energy: 0.856 local terms energy: -484.693381 where: bonds (distance) C4'-P energy: -87.814 bonds (distance) P-C4' energy: -102.032 flat angles C4'-P-C4' energy: -99.363 flat angles P-C4'-P energy: -75.480 tors. eta vs tors. theta energy: -120.003 Dist. restrs. and SS energy: 11.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1582.361814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.361814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.097380 (E_RNA) where: Base-Base interactions energy: -1140.178 where: short stacking energy: -470.513 Base-Backbone interact. energy: -1.398 local terms energy: -449.521416 where: bonds (distance) C4'-P energy: -72.031 bonds (distance) P-C4' energy: -83.378 flat angles C4'-P-C4' energy: -105.211 flat angles P-C4'-P energy: -64.760 tors. eta vs tors. theta energy: -124.141 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: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2208.016885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.016885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.940299 (E_RNA) where: Base-Base interactions energy: -1599.920 where: short stacking energy: -666.946 Base-Backbone interact. energy: 5.185 local terms energy: -616.204838 where: bonds (distance) C4'-P energy: -122.788 bonds (distance) P-C4' energy: -117.292 flat angles C4'-P-C4' energy: -119.141 flat angles P-C4'-P energy: -79.875 tors. eta vs tors. theta energy: -177.109 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2120.933108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.933108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.038274 (E_RNA) where: Base-Base interactions energy: -1544.584 where: short stacking energy: -634.180 Base-Backbone interact. energy: -1.385 local terms energy: -581.069747 where: bonds (distance) C4'-P energy: -108.640 bonds (distance) P-C4' energy: -91.331 flat angles C4'-P-C4' energy: -121.417 flat angles P-C4'-P energy: -86.982 tors. eta vs tors. theta energy: -172.699 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2076.803619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.803619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.455642 (E_RNA) where: Base-Base interactions energy: -1475.552 where: short stacking energy: -619.152 Base-Backbone interact. energy: -3.237 local terms energy: -602.666333 where: bonds (distance) C4'-P energy: -116.573 bonds (distance) P-C4' energy: -105.821 flat angles C4'-P-C4' energy: -127.125 flat angles P-C4'-P energy: -81.365 tors. eta vs tors. theta energy: -171.783 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1984.659939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.659939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.102780 (E_RNA) where: Base-Base interactions energy: -1428.848 where: short stacking energy: -588.351 Base-Backbone interact. energy: -2.808 local terms energy: -558.446797 where: bonds (distance) C4'-P energy: -110.222 bonds (distance) P-C4' energy: -105.136 flat angles C4'-P-C4' energy: -117.879 flat angles P-C4'-P energy: -66.917 tors. eta vs tors. theta energy: -158.294 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: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1930.525092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.525092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.632413 (E_RNA) where: Base-Base interactions energy: -1421.984 where: short stacking energy: -572.078 Base-Backbone interact. energy: -1.717 local terms energy: -510.930910 where: bonds (distance) C4'-P energy: -97.491 bonds (distance) P-C4' energy: -96.413 flat angles C4'-P-C4' energy: -110.986 flat angles P-C4'-P energy: -69.948 tors. eta vs tors. theta energy: -136.093 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: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1891.046107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.046107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.202681 (E_RNA) where: Base-Base interactions energy: -1346.751 where: short stacking energy: -559.634 Base-Backbone interact. energy: -2.298 local terms energy: -553.153639 where: bonds (distance) C4'-P energy: -103.869 bonds (distance) P-C4' energy: -102.234 flat angles C4'-P-C4' energy: -118.633 flat angles P-C4'-P energy: -76.672 tors. eta vs tors. theta energy: -151.745 Dist. restrs. and SS energy: 11.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1680.869550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.869550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.233270 (E_RNA) where: Base-Base interactions energy: -1214.925 where: short stacking energy: -505.993 Base-Backbone interact. energy: -1.228 local terms energy: -475.080043 where: bonds (distance) C4'-P energy: -84.314 bonds (distance) P-C4' energy: -91.468 flat angles C4'-P-C4' energy: -106.590 flat angles P-C4'-P energy: -72.617 tors. eta vs tors. theta energy: -120.091 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1756.136357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.136357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.123763 (E_RNA) where: Base-Base interactions energy: -1285.897 where: short stacking energy: -508.422 Base-Backbone interact. energy: 2.032 local terms energy: -480.258546 where: bonds (distance) C4'-P energy: -82.692 bonds (distance) P-C4' energy: -94.158 flat angles C4'-P-C4' energy: -109.683 flat angles P-C4'-P energy: -74.021 tors. eta vs tors. theta energy: -119.705 Dist. restrs. and SS energy: 7.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1655.869183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.869183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.235041 (E_RNA) where: Base-Base interactions energy: -1213.255 where: short stacking energy: -493.611 Base-Backbone interact. energy: -0.624 local terms energy: -452.356366 where: bonds (distance) C4'-P energy: -80.182 bonds (distance) P-C4' energy: -100.235 flat angles C4'-P-C4' energy: -87.665 flat angles P-C4'-P energy: -59.254 tors. eta vs tors. theta energy: -125.021 Dist. restrs. and SS energy: 10.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1543.132068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.132068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.827402 (E_RNA) where: Base-Base interactions energy: -1122.131 where: short stacking energy: -476.949 Base-Backbone interact. energy: -3.412 local terms energy: -424.284950 where: bonds (distance) C4'-P energy: -81.039 bonds (distance) P-C4' energy: -81.153 flat angles C4'-P-C4' energy: -88.582 flat angles P-C4'-P energy: -57.923 tors. eta vs tors. theta energy: -115.587 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2212.079508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.079508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.365359 (E_RNA) where: Base-Base interactions energy: -1578.308 where: short stacking energy: -674.318 Base-Backbone interact. energy: -4.896 local terms energy: -633.161496 where: bonds (distance) C4'-P energy: -108.878 bonds (distance) P-C4' energy: -115.400 flat angles C4'-P-C4' energy: -131.485 flat angles P-C4'-P energy: -93.406 tors. eta vs tors. theta energy: -183.993 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2113.137649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.137649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.389223 (E_RNA) where: Base-Base interactions energy: -1516.683 where: short stacking energy: -647.976 Base-Backbone interact. energy: -2.785 local terms energy: -601.921131 where: bonds (distance) C4'-P energy: -104.259 bonds (distance) P-C4' energy: -101.650 flat angles C4'-P-C4' energy: -128.192 flat angles P-C4'-P energy: -91.093 tors. eta vs tors. theta energy: -176.727 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: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2098.450530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.450530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.562170 (E_RNA) where: Base-Base interactions energy: -1522.020 where: short stacking energy: -640.331 Base-Backbone interact. energy: 0.502 local terms energy: -583.044298 where: bonds (distance) C4'-P energy: -96.898 bonds (distance) P-C4' energy: -111.593 flat angles C4'-P-C4' energy: -123.264 flat angles P-C4'-P energy: -82.013 tors. eta vs tors. theta energy: -169.276 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2038.774271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.774271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.683543 (E_RNA) where: Base-Base interactions energy: -1465.575 where: short stacking energy: -626.565 Base-Backbone interact. energy: -1.679 local terms energy: -577.429752 where: bonds (distance) C4'-P energy: -112.614 bonds (distance) P-C4' energy: -103.579 flat angles C4'-P-C4' energy: -114.549 flat angles P-C4'-P energy: -81.530 tors. eta vs tors. theta energy: -165.157 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1938.020732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.020732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.479790 (E_RNA) where: Base-Base interactions energy: -1387.346 where: short stacking energy: -581.350 Base-Backbone interact. energy: -3.946 local terms energy: -552.187124 where: bonds (distance) C4'-P energy: -96.175 bonds (distance) P-C4' energy: -102.926 flat angles C4'-P-C4' energy: -109.738 flat angles P-C4'-P energy: -84.433 tors. eta vs tors. theta energy: -158.915 Dist. restrs. and SS energy: 5.459 (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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1900.072441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.072441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.635575 (E_RNA) where: Base-Base interactions energy: -1383.094 where: short stacking energy: -583.479 Base-Backbone interact. energy: -1.829 local terms energy: -521.712978 where: bonds (distance) C4'-P energy: -95.121 bonds (distance) P-C4' energy: -98.991 flat angles C4'-P-C4' energy: -113.478 flat angles P-C4'-P energy: -66.775 tors. eta vs tors. theta energy: -147.348 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1747.149084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.149084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.732637 (E_RNA) where: Base-Base interactions energy: -1267.056 where: short stacking energy: -524.078 Base-Backbone interact. energy: -0.415 local terms energy: -490.261845 where: bonds (distance) C4'-P energy: -88.545 bonds (distance) P-C4' energy: -87.419 flat angles C4'-P-C4' energy: -119.022 flat angles P-C4'-P energy: -64.010 tors. eta vs tors. theta energy: -131.265 Dist. restrs. and SS energy: 10.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1641.242973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.242973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.536653 (E_RNA) where: Base-Base interactions energy: -1162.896 where: short stacking energy: -496.348 Base-Backbone interact. energy: -3.077 local terms energy: -486.563155 where: bonds (distance) C4'-P energy: -93.521 bonds (distance) P-C4' energy: -87.483 flat angles C4'-P-C4' energy: -113.577 flat angles P-C4'-P energy: -77.299 tors. eta vs tors. theta energy: -114.683 Dist. restrs. and SS energy: 11.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1662.173220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.173220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.141072 (E_RNA) where: Base-Base interactions energy: -1202.777 where: short stacking energy: -484.326 Base-Backbone interact. energy: 0.062 local terms energy: -466.426183 where: bonds (distance) C4'-P energy: -102.059 bonds (distance) P-C4' energy: -83.868 flat angles C4'-P-C4' energy: -105.650 flat angles P-C4'-P energy: -59.438 tors. eta vs tors. theta energy: -115.411 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1569.058877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.058877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.173602 (E_RNA) where: Base-Base interactions energy: -1132.320 where: short stacking energy: -461.335 Base-Backbone interact. energy: -0.677 local terms energy: -448.176888 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -99.739 flat angles C4'-P-C4' energy: -107.910 flat angles P-C4'-P energy: -63.607 tors. eta vs tors. theta energy: -117.403 Dist. restrs. and SS energy: 12.115 (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: 219 Temperature: 0.900000 Total energy: -2190.548905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.548905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.256210 (E_RNA) where: Base-Base interactions energy: -1571.706 where: short stacking energy: -664.663 Base-Backbone interact. energy: -1.949 local terms energy: -618.600919 where: bonds (distance) C4'-P energy: -101.449 bonds (distance) P-C4' energy: -119.785 flat angles C4'-P-C4' energy: -129.117 flat angles P-C4'-P energy: -87.340 tors. eta vs tors. theta energy: -180.910 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: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2125.720147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.720147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.457210 (E_RNA) where: Base-Base interactions energy: -1538.248 where: short stacking energy: -633.554 Base-Backbone interact. energy: -0.842 local terms energy: -593.367467 where: bonds (distance) C4'-P energy: -106.906 bonds (distance) P-C4' energy: -104.144 flat angles C4'-P-C4' energy: -129.305 flat angles P-C4'-P energy: -81.912 tors. eta vs tors. theta energy: -171.101 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: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2104.573912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.573912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.010280 (E_RNA) where: Base-Base interactions energy: -1521.022 where: short stacking energy: -630.351 Base-Backbone interact. energy: 3.268 local terms energy: -595.256286 where: bonds (distance) C4'-P energy: -101.132 bonds (distance) P-C4' energy: -102.061 flat angles C4'-P-C4' energy: -132.786 flat angles P-C4'-P energy: -82.005 tors. eta vs tors. theta energy: -177.273 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: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2038.138426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.138426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.745487 (E_RNA) where: Base-Base interactions energy: -1478.035 where: short stacking energy: -595.719 Base-Backbone interact. energy: 2.258 local terms energy: -564.967787 where: bonds (distance) C4'-P energy: -91.474 bonds (distance) P-C4' energy: -109.891 flat angles C4'-P-C4' energy: -116.771 flat angles P-C4'-P energy: -79.722 tors. eta vs tors. theta energy: -167.110 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1937.950212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.950212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.331501 (E_RNA) where: Base-Base interactions energy: -1428.506 where: short stacking energy: -574.576 Base-Backbone interact. energy: -0.656 local terms energy: -513.169741 where: bonds (distance) C4'-P energy: -87.745 bonds (distance) P-C4' energy: -103.661 flat angles C4'-P-C4' energy: -124.929 flat angles P-C4'-P energy: -56.580 tors. eta vs tors. theta energy: -140.255 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: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1873.987538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.987538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.026631 (E_RNA) where: Base-Base interactions energy: -1355.678 where: short stacking energy: -547.016 Base-Backbone interact. energy: -2.971 local terms energy: -522.377621 where: bonds (distance) C4'-P energy: -92.285 bonds (distance) P-C4' energy: -105.729 flat angles C4'-P-C4' energy: -111.704 flat angles P-C4'-P energy: -74.063 tors. eta vs tors. theta energy: -138.596 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1765.600456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.600456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.113522 (E_RNA) where: Base-Base interactions energy: -1236.300 where: short stacking energy: -510.304 Base-Backbone interact. energy: -1.397 local terms energy: -531.416386 where: bonds (distance) C4'-P energy: -99.478 bonds (distance) P-C4' energy: -114.913 flat angles C4'-P-C4' energy: -113.261 flat angles P-C4'-P energy: -71.248 tors. eta vs tors. theta energy: -132.517 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1717.321169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.321169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.509880 (E_RNA) where: Base-Base interactions energy: -1276.570 where: short stacking energy: -489.596 Base-Backbone interact. energy: -1.516 local terms energy: -443.424137 where: bonds (distance) C4'-P energy: -79.949 bonds (distance) P-C4' energy: -85.568 flat angles C4'-P-C4' energy: -94.779 flat angles P-C4'-P energy: -68.256 tors. eta vs tors. theta energy: -114.873 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1602.308883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.308883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.888156 (E_RNA) where: Base-Base interactions energy: -1168.539 where: short stacking energy: -498.992 Base-Backbone interact. energy: 0.830 local terms energy: -444.178913 where: bonds (distance) C4'-P energy: -80.467 bonds (distance) P-C4' energy: -90.010 flat angles C4'-P-C4' energy: -103.528 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -122.333 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1526.622572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.622572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.533091 (E_RNA) where: Base-Base interactions energy: -1131.887 where: short stacking energy: -442.979 Base-Backbone interact. energy: -0.297 local terms energy: -412.348879 where: bonds (distance) C4'-P energy: -75.978 bonds (distance) P-C4' energy: -92.539 flat angles C4'-P-C4' energy: -95.996 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -99.096 Dist. restrs. and SS energy: 17.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2197.551216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.551216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.293567 (E_RNA) where: Base-Base interactions energy: -1558.930 where: short stacking energy: -679.322 Base-Backbone interact. energy: -2.449 local terms energy: -637.914970 where: bonds (distance) C4'-P energy: -116.962 bonds (distance) P-C4' energy: -111.995 flat angles C4'-P-C4' energy: -134.614 flat angles P-C4'-P energy: -87.270 tors. eta vs tors. theta energy: -187.074 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2135.503256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.503256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.698743 (E_RNA) where: Base-Base interactions energy: -1547.832 where: short stacking energy: -643.233 Base-Backbone interact. energy: -0.165 local terms energy: -595.702267 where: bonds (distance) C4'-P energy: -106.713 bonds (distance) P-C4' energy: -106.311 flat angles C4'-P-C4' energy: -119.773 flat angles P-C4'-P energy: -92.124 tors. eta vs tors. theta energy: -170.780 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2121.526003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.526003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.377531 (E_RNA) where: Base-Base interactions energy: -1526.561 where: short stacking energy: -638.855 Base-Backbone interact. energy: 3.008 local terms energy: -601.824972 where: bonds (distance) C4'-P energy: -110.108 bonds (distance) P-C4' energy: -112.536 flat angles C4'-P-C4' energy: -123.447 flat angles P-C4'-P energy: -83.276 tors. eta vs tors. theta energy: -172.457 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2028.881982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.881982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.306566 (E_RNA) where: Base-Base interactions energy: -1462.683 where: short stacking energy: -602.055 Base-Backbone interact. energy: -1.194 local terms energy: -568.428970 where: bonds (distance) C4'-P energy: -109.852 bonds (distance) P-C4' energy: -92.613 flat angles C4'-P-C4' energy: -128.711 flat angles P-C4'-P energy: -75.712 tors. eta vs tors. theta energy: -161.541 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1939.774254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.774254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.997283 (E_RNA) where: Base-Base interactions energy: -1427.541 where: short stacking energy: -555.852 Base-Backbone interact. energy: -1.456 local terms energy: -517.999595 where: bonds (distance) C4'-P energy: -80.494 bonds (distance) P-C4' energy: -100.607 flat angles C4'-P-C4' energy: -120.669 flat angles P-C4'-P energy: -74.151 tors. eta vs tors. theta energy: -142.078 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1863.619969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.619969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.377417 (E_RNA) where: Base-Base interactions energy: -1333.940 where: short stacking energy: -554.106 Base-Backbone interact. energy: 2.595 local terms energy: -537.032173 where: bonds (distance) C4'-P energy: -91.986 bonds (distance) P-C4' energy: -104.408 flat angles C4'-P-C4' energy: -125.067 flat angles P-C4'-P energy: -76.703 tors. eta vs tors. theta energy: -138.868 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1770.635119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.635119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.007000 (E_RNA) where: Base-Base interactions energy: -1298.797 where: short stacking energy: -535.565 Base-Backbone interact. energy: 1.167 local terms energy: -480.376562 where: bonds (distance) C4'-P energy: -81.874 bonds (distance) P-C4' energy: -88.906 flat angles C4'-P-C4' energy: -95.469 flat angles P-C4'-P energy: -71.425 tors. eta vs tors. theta energy: -142.703 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1749.712141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.712141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.175236 (E_RNA) where: Base-Base interactions energy: -1264.225 where: short stacking energy: -506.070 Base-Backbone interact. energy: -1.774 local terms energy: -488.176663 where: bonds (distance) C4'-P energy: -94.768 bonds (distance) P-C4' energy: -95.487 flat angles C4'-P-C4' energy: -93.520 flat angles P-C4'-P energy: -76.986 tors. eta vs tors. theta energy: -127.415 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1595.705136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.705136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.482730 (E_RNA) where: Base-Base interactions energy: -1152.421 where: short stacking energy: -464.368 Base-Backbone interact. energy: 1.890 local terms energy: -453.951430 where: bonds (distance) C4'-P energy: -99.826 bonds (distance) P-C4' energy: -98.483 flat angles C4'-P-C4' energy: -93.664 flat angles P-C4'-P energy: -42.676 tors. eta vs tors. theta energy: -119.302 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: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1542.414063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.414063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.277988 (E_RNA) where: Base-Base interactions energy: -1114.019 where: short stacking energy: -473.297 Base-Backbone interact. energy: -1.217 local terms energy: -439.041561 where: bonds (distance) C4'-P energy: -78.000 bonds (distance) P-C4' energy: -97.797 flat angles C4'-P-C4' energy: -96.434 flat angles P-C4'-P energy: -51.199 tors. eta vs tors. theta energy: -115.611 Dist. restrs. and SS energy: 11.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2197.917337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.917337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.933880 (E_RNA) where: Base-Base interactions energy: -1568.737 where: short stacking energy: -645.347 Base-Backbone interact. energy: -2.009 local terms energy: -631.188310 where: bonds (distance) C4'-P energy: -114.222 bonds (distance) P-C4' energy: -122.179 flat angles C4'-P-C4' energy: -131.895 flat angles P-C4'-P energy: -80.772 tors. eta vs tors. theta energy: -182.120 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2132.145892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.145892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.947949 (E_RNA) where: Base-Base interactions energy: -1552.605 where: short stacking energy: -640.630 Base-Backbone interact. energy: -4.902 local terms energy: -582.440018 where: bonds (distance) C4'-P energy: -90.625 bonds (distance) P-C4' energy: -123.636 flat angles C4'-P-C4' energy: -115.375 flat angles P-C4'-P energy: -74.364 tors. eta vs tors. theta energy: -178.441 Dist. restrs. and SS energy: 7.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2103.689393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.689393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.528363 (E_RNA) where: Base-Base interactions energy: -1505.437 where: short stacking energy: -630.973 Base-Backbone interact. energy: -2.763 local terms energy: -600.328187 where: bonds (distance) C4'-P energy: -109.994 bonds (distance) P-C4' energy: -107.742 flat angles C4'-P-C4' energy: -129.329 flat angles P-C4'-P energy: -80.054 tors. eta vs tors. theta energy: -173.209 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1968.025968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.025968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.966640 (E_RNA) where: Base-Base interactions energy: -1434.086 where: short stacking energy: -576.637 Base-Backbone interact. energy: 1.101 local terms energy: -536.982055 where: bonds (distance) C4'-P energy: -104.834 bonds (distance) P-C4' energy: -112.887 flat angles C4'-P-C4' energy: -110.378 flat angles P-C4'-P energy: -70.109 tors. eta vs tors. theta energy: -138.774 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1961.961694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.961694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.664508 (E_RNA) where: Base-Base interactions energy: -1403.554 where: short stacking energy: -580.470 Base-Backbone interact. energy: -4.045 local terms energy: -558.065064 where: bonds (distance) C4'-P energy: -105.785 bonds (distance) P-C4' energy: -100.093 flat angles C4'-P-C4' energy: -111.439 flat angles P-C4'-P energy: -77.504 tors. eta vs tors. theta energy: -163.244 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1870.078658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.078658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.794206 (E_RNA) where: Base-Base interactions energy: -1346.652 where: short stacking energy: -570.334 Base-Backbone interact. energy: -0.703 local terms energy: -529.439547 where: bonds (distance) C4'-P energy: -94.093 bonds (distance) P-C4' energy: -97.379 flat angles C4'-P-C4' energy: -122.654 flat angles P-C4'-P energy: -76.130 tors. eta vs tors. theta energy: -139.184 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1759.970497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.970497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.502135 (E_RNA) where: Base-Base interactions energy: -1272.394 where: short stacking energy: -525.020 Base-Backbone interact. energy: 1.697 local terms energy: -501.804954 where: bonds (distance) C4'-P energy: -83.206 bonds (distance) P-C4' energy: -116.106 flat angles C4'-P-C4' energy: -102.628 flat angles P-C4'-P energy: -76.582 tors. eta vs tors. theta energy: -123.283 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: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1723.640328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.640328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.068757 (E_RNA) where: Base-Base interactions energy: -1263.124 where: short stacking energy: -503.105 Base-Backbone interact. energy: 2.328 local terms energy: -468.272199 where: bonds (distance) C4'-P energy: -82.292 bonds (distance) P-C4' energy: -89.315 flat angles C4'-P-C4' energy: -109.642 flat angles P-C4'-P energy: -72.154 tors. eta vs tors. theta energy: -114.869 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1564.771579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.771579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.501684 (E_RNA) where: Base-Base interactions energy: -1152.232 where: short stacking energy: -476.629 Base-Backbone interact. energy: 0.154 local terms energy: -422.423859 where: bonds (distance) C4'-P energy: -61.240 bonds (distance) P-C4' energy: -78.154 flat angles C4'-P-C4' energy: -97.928 flat angles P-C4'-P energy: -64.069 tors. eta vs tors. theta energy: -121.033 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: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1604.737684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.737684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.572849 (E_RNA) where: Base-Base interactions energy: -1158.899 where: short stacking energy: -489.216 Base-Backbone interact. energy: -1.356 local terms energy: -453.317996 where: bonds (distance) C4'-P energy: -69.253 bonds (distance) P-C4' energy: -92.904 flat angles C4'-P-C4' energy: -109.904 flat angles P-C4'-P energy: -67.348 tors. eta vs tors. theta energy: -113.909 Dist. restrs. and SS energy: 8.835 (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: 222 Temperature: 0.900000 Total energy: -2188.000217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.000217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.457247 (E_RNA) where: Base-Base interactions energy: -1555.487 where: short stacking energy: -661.762 Base-Backbone interact. energy: 0.050 local terms energy: -635.020346 where: bonds (distance) C4'-P energy: -115.452 bonds (distance) P-C4' energy: -112.618 flat angles C4'-P-C4' energy: -124.418 flat angles P-C4'-P energy: -93.712 tors. eta vs tors. theta energy: -188.820 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2107.681509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.681509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.437649 (E_RNA) where: Base-Base interactions energy: -1535.906 where: short stacking energy: -640.834 Base-Backbone interact. energy: -2.937 local terms energy: -583.594680 where: bonds (distance) C4'-P energy: -102.069 bonds (distance) P-C4' energy: -106.754 flat angles C4'-P-C4' energy: -127.107 flat angles P-C4'-P energy: -76.890 tors. eta vs tors. theta energy: -170.775 Dist. restrs. and SS energy: 14.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2072.613001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.613001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.934039 (E_RNA) where: Base-Base interactions energy: -1504.203 where: short stacking energy: -621.985 Base-Backbone interact. energy: 0.315 local terms energy: -572.045910 where: bonds (distance) C4'-P energy: -95.108 bonds (distance) P-C4' energy: -108.559 flat angles C4'-P-C4' energy: -122.826 flat angles P-C4'-P energy: -81.751 tors. eta vs tors. theta energy: -163.802 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: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2004.677082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.677082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.320256 (E_RNA) where: Base-Base interactions energy: -1439.754 where: short stacking energy: -593.889 Base-Backbone interact. energy: -4.691 local terms energy: -564.875561 where: bonds (distance) C4'-P energy: -94.237 bonds (distance) P-C4' energy: -113.737 flat angles C4'-P-C4' energy: -123.869 flat angles P-C4'-P energy: -72.735 tors. eta vs tors. theta energy: -160.298 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1983.553040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.553040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.463654 (E_RNA) where: Base-Base interactions energy: -1439.472 where: short stacking energy: -584.643 Base-Backbone interact. energy: -2.247 local terms energy: -548.744778 where: bonds (distance) C4'-P energy: -106.118 bonds (distance) P-C4' energy: -109.715 flat angles C4'-P-C4' energy: -108.659 flat angles P-C4'-P energy: -72.831 tors. eta vs tors. theta energy: -151.421 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1862.496802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.496802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.171980 (E_RNA) where: Base-Base interactions energy: -1357.126 where: short stacking energy: -571.373 Base-Backbone interact. energy: -0.344 local terms energy: -511.702133 where: bonds (distance) C4'-P energy: -89.822 bonds (distance) P-C4' energy: -101.221 flat angles C4'-P-C4' energy: -103.029 flat angles P-C4'-P energy: -76.757 tors. eta vs tors. theta energy: -140.874 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1806.085962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.085962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.865429 (E_RNA) where: Base-Base interactions energy: -1296.694 where: short stacking energy: -535.535 Base-Backbone interact. energy: -2.355 local terms energy: -515.816184 where: bonds (distance) C4'-P energy: -90.536 bonds (distance) P-C4' energy: -102.583 flat angles C4'-P-C4' energy: -114.955 flat angles P-C4'-P energy: -67.005 tors. eta vs tors. theta energy: -140.736 Dist. restrs. and SS energy: 8.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1770.847853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.847853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.305045 (E_RNA) where: Base-Base interactions energy: -1253.795 where: short stacking energy: -516.962 Base-Backbone interact. energy: 1.935 local terms energy: -524.445162 where: bonds (distance) C4'-P energy: -106.540 bonds (distance) P-C4' energy: -98.862 flat angles C4'-P-C4' energy: -121.184 flat angles P-C4'-P energy: -60.158 tors. eta vs tors. theta energy: -137.701 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1622.858593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.858593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.888372 (E_RNA) where: Base-Base interactions energy: -1172.015 where: short stacking energy: -470.472 Base-Backbone interact. energy: -2.071 local terms energy: -457.802293 where: bonds (distance) C4'-P energy: -101.581 bonds (distance) P-C4' energy: -80.714 flat angles C4'-P-C4' energy: -100.424 flat angles P-C4'-P energy: -55.970 tors. eta vs tors. theta energy: -119.113 Dist. restrs. and SS energy: 9.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1515.870395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.870395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.802750 (E_RNA) where: Base-Base interactions energy: -1086.780 where: short stacking energy: -405.277 Base-Backbone interact. energy: 0.466 local terms energy: -443.488843 where: bonds (distance) C4'-P energy: -77.831 bonds (distance) P-C4' energy: -91.061 flat angles C4'-P-C4' energy: -108.970 flat angles P-C4'-P energy: -61.432 tors. eta vs tors. theta energy: -104.195 Dist. restrs. and SS energy: 13.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2167.877185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.877185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.509438 (E_RNA) where: Base-Base interactions energy: -1559.954 where: short stacking energy: -675.268 Base-Backbone interact. energy: -1.463 local terms energy: -609.092466 where: bonds (distance) C4'-P energy: -109.145 bonds (distance) P-C4' energy: -110.526 flat angles C4'-P-C4' energy: -127.639 flat angles P-C4'-P energy: -83.870 tors. eta vs tors. theta energy: -177.913 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2142.009817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.009817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.126087 (E_RNA) where: Base-Base interactions energy: -1543.923 where: short stacking energy: -638.500 Base-Backbone interact. energy: -4.298 local terms energy: -603.905326 where: bonds (distance) C4'-P energy: -99.726 bonds (distance) P-C4' energy: -116.958 flat angles C4'-P-C4' energy: -128.945 flat angles P-C4'-P energy: -86.502 tors. eta vs tors. theta energy: -171.774 Dist. restrs. and SS energy: 10.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2061.562648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.562648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.443266 (E_RNA) where: Base-Base interactions energy: -1468.048 where: short stacking energy: -612.241 Base-Backbone interact. energy: -0.136 local terms energy: -596.258829 where: bonds (distance) C4'-P energy: -97.284 bonds (distance) P-C4' energy: -116.371 flat angles C4'-P-C4' energy: -119.429 flat angles P-C4'-P energy: -93.468 tors. eta vs tors. theta energy: -169.707 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: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1980.091541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.091541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.735683 (E_RNA) where: Base-Base interactions energy: -1434.543 where: short stacking energy: -599.914 Base-Backbone interact. energy: -2.256 local terms energy: -546.936366 where: bonds (distance) C4'-P energy: -102.397 bonds (distance) P-C4' energy: -97.046 flat angles C4'-P-C4' energy: -113.460 flat angles P-C4'-P energy: -73.463 tors. eta vs tors. theta energy: -160.570 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: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1910.804238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.804238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.754304 (E_RNA) where: Base-Base interactions energy: -1378.163 where: short stacking energy: -550.701 Base-Backbone interact. energy: -1.106 local terms energy: -535.485295 where: bonds (distance) C4'-P energy: -100.852 bonds (distance) P-C4' energy: -110.482 flat angles C4'-P-C4' energy: -97.167 flat angles P-C4'-P energy: -85.463 tors. eta vs tors. theta energy: -141.522 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1883.098938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.098938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.685342 (E_RNA) where: Base-Base interactions energy: -1365.420 where: short stacking energy: -549.657 Base-Backbone interact. energy: -0.434 local terms energy: -523.831020 where: bonds (distance) C4'-P energy: -105.703 bonds (distance) P-C4' energy: -82.358 flat angles C4'-P-C4' energy: -126.934 flat angles P-C4'-P energy: -73.022 tors. eta vs tors. theta energy: -135.814 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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1880.028705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.028705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.528417 (E_RNA) where: Base-Base interactions energy: -1338.960 where: short stacking energy: -532.140 Base-Backbone interact. energy: -1.533 local terms energy: -543.035904 where: bonds (distance) C4'-P energy: -118.097 bonds (distance) P-C4' energy: -95.045 flat angles C4'-P-C4' energy: -115.141 flat angles P-C4'-P energy: -70.580 tors. eta vs tors. theta energy: -144.173 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1723.968323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.968323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.857595 (E_RNA) where: Base-Base interactions energy: -1237.160 where: short stacking energy: -520.402 Base-Backbone interact. energy: -1.341 local terms energy: -495.355765 where: bonds (distance) C4'-P energy: -88.206 bonds (distance) P-C4' energy: -103.519 flat angles C4'-P-C4' energy: -105.606 flat angles P-C4'-P energy: -58.655 tors. eta vs tors. theta energy: -139.369 Dist. restrs. and SS energy: 9.889 (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: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1613.383590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.383590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.210749 (E_RNA) where: Base-Base interactions energy: -1165.363 where: short stacking energy: -484.389 Base-Backbone interact. energy: -1.628 local terms energy: -452.219424 where: bonds (distance) C4'-P energy: -83.146 bonds (distance) P-C4' energy: -93.590 flat angles C4'-P-C4' energy: -102.547 flat angles P-C4'-P energy: -57.394 tors. eta vs tors. theta energy: -115.542 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1511.710242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.710242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.117418 (E_RNA) where: Base-Base interactions energy: -1070.012 where: short stacking energy: -445.735 Base-Backbone interact. energy: 1.449 local terms energy: -457.554363 where: bonds (distance) C4'-P energy: -79.339 bonds (distance) P-C4' energy: -77.493 flat angles C4'-P-C4' energy: -112.032 flat angles P-C4'-P energy: -75.502 tors. eta vs tors. theta energy: -113.189 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: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2165.999095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.999095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.863404 (E_RNA) where: Base-Base interactions energy: -1569.834 where: short stacking energy: -639.219 Base-Backbone interact. energy: -2.220 local terms energy: -596.810150 where: bonds (distance) C4'-P energy: -111.075 bonds (distance) P-C4' energy: -112.323 flat angles C4'-P-C4' energy: -126.447 flat angles P-C4'-P energy: -78.438 tors. eta vs tors. theta energy: -168.527 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2138.682069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.682069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.904895 (E_RNA) where: Base-Base interactions energy: -1549.369 where: short stacking energy: -642.122 Base-Backbone interact. energy: -5.186 local terms energy: -595.350059 where: bonds (distance) C4'-P energy: -98.444 bonds (distance) P-C4' energy: -116.170 flat angles C4'-P-C4' energy: -113.471 flat angles P-C4'-P energy: -93.053 tors. eta vs tors. theta energy: -174.213 Dist. restrs. and SS energy: 11.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2047.194496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.194496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.988524 (E_RNA) where: Base-Base interactions energy: -1483.354 where: short stacking energy: -606.552 Base-Backbone interact. energy: -2.016 local terms energy: -568.618771 where: bonds (distance) C4'-P energy: -86.913 bonds (distance) P-C4' energy: -120.207 flat angles C4'-P-C4' energy: -123.790 flat angles P-C4'-P energy: -83.741 tors. eta vs tors. theta energy: -153.968 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2010.545376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.545376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.748118 (E_RNA) where: Base-Base interactions energy: -1448.333 where: short stacking energy: -604.470 Base-Backbone interact. energy: -2.823 local terms energy: -565.591608 where: bonds (distance) C4'-P energy: -93.574 bonds (distance) P-C4' energy: -104.422 flat angles C4'-P-C4' energy: -124.506 flat angles P-C4'-P energy: -76.362 tors. eta vs tors. theta energy: -166.727 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: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1957.791900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.791900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.728497 (E_RNA) where: Base-Base interactions energy: -1425.318 where: short stacking energy: -595.889 Base-Backbone interact. energy: -2.041 local terms energy: -533.369921 where: bonds (distance) C4'-P energy: -87.024 bonds (distance) P-C4' energy: -102.335 flat angles C4'-P-C4' energy: -122.633 flat angles P-C4'-P energy: -65.977 tors. eta vs tors. theta energy: -155.401 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1911.948001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.948001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.312602 (E_RNA) where: Base-Base interactions energy: -1373.083 where: short stacking energy: -551.585 Base-Backbone interact. energy: -2.090 local terms energy: -545.139411 where: bonds (distance) C4'-P energy: -102.283 bonds (distance) P-C4' energy: -109.108 flat angles C4'-P-C4' energy: -125.680 flat angles P-C4'-P energy: -65.726 tors. eta vs tors. theta energy: -142.342 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1831.559316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.559316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.918368 (E_RNA) where: Base-Base interactions energy: -1329.482 where: short stacking energy: -564.490 Base-Backbone interact. energy: -2.640 local terms energy: -504.796746 where: bonds (distance) C4'-P energy: -92.947 bonds (distance) P-C4' energy: -93.096 flat angles C4'-P-C4' energy: -111.084 flat angles P-C4'-P energy: -62.018 tors. eta vs tors. theta energy: -145.652 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1748.330706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.330706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.214854 (E_RNA) where: Base-Base interactions energy: -1269.658 where: short stacking energy: -514.737 Base-Backbone interact. energy: -0.481 local terms energy: -485.075857 where: bonds (distance) C4'-P energy: -89.834 bonds (distance) P-C4' energy: -84.342 flat angles C4'-P-C4' energy: -107.978 flat angles P-C4'-P energy: -70.650 tors. eta vs tors. theta energy: -132.272 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1600.116798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.116798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.919784 (E_RNA) where: Base-Base interactions energy: -1148.076 where: short stacking energy: -488.525 Base-Backbone interact. energy: 0.201 local terms energy: -461.044787 where: bonds (distance) C4'-P energy: -86.384 bonds (distance) P-C4' energy: -106.688 flat angles C4'-P-C4' energy: -95.382 flat angles P-C4'-P energy: -55.897 tors. eta vs tors. theta energy: -116.693 Dist. restrs. and SS energy: 8.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1489.748316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.748316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.310868 (E_RNA) where: Base-Base interactions energy: -1089.668 where: short stacking energy: -445.075 Base-Backbone interact. energy: -1.617 local terms energy: -406.025449 where: bonds (distance) C4'-P energy: -71.617 bonds (distance) P-C4' energy: -71.903 flat angles C4'-P-C4' energy: -107.772 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -112.437 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2176.272266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.272266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.930877 (E_RNA) where: Base-Base interactions energy: -1548.179 where: short stacking energy: -636.573 Base-Backbone interact. energy: -2.081 local terms energy: -629.670308 where: bonds (distance) C4'-P energy: -107.906 bonds (distance) P-C4' energy: -125.182 flat angles C4'-P-C4' energy: -132.426 flat angles P-C4'-P energy: -88.757 tors. eta vs tors. theta energy: -175.399 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: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2142.537200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.537200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.895383 (E_RNA) where: Base-Base interactions energy: -1550.767 where: short stacking energy: -649.078 Base-Backbone interact. energy: -0.612 local terms energy: -600.516033 where: bonds (distance) C4'-P energy: -105.078 bonds (distance) P-C4' energy: -104.102 flat angles C4'-P-C4' energy: -132.798 flat angles P-C4'-P energy: -78.326 tors. eta vs tors. theta energy: -180.212 Dist. restrs. and SS energy: 9.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2080.157502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.157502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.096948 (E_RNA) where: Base-Base interactions energy: -1485.692 where: short stacking energy: -624.515 Base-Backbone interact. energy: -1.144 local terms energy: -599.261136 where: bonds (distance) C4'-P energy: -107.061 bonds (distance) P-C4' energy: -107.308 flat angles C4'-P-C4' energy: -120.806 flat angles P-C4'-P energy: -92.832 tors. eta vs tors. theta energy: -171.254 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2012.554785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.554785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.268741 (E_RNA) where: Base-Base interactions energy: -1446.763 where: short stacking energy: -587.356 Base-Backbone interact. energy: -2.007 local terms energy: -568.498507 where: bonds (distance) C4'-P energy: -109.945 bonds (distance) P-C4' energy: -114.253 flat angles C4'-P-C4' energy: -108.044 flat angles P-C4'-P energy: -81.303 tors. eta vs tors. theta energy: -154.954 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1939.165128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.165128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.403365 (E_RNA) where: Base-Base interactions energy: -1405.506 where: short stacking energy: -571.108 Base-Backbone interact. energy: -1.205 local terms energy: -538.692515 where: bonds (distance) C4'-P energy: -91.346 bonds (distance) P-C4' energy: -112.484 flat angles C4'-P-C4' energy: -112.907 flat angles P-C4'-P energy: -64.658 tors. eta vs tors. theta energy: -157.299 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1932.207687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.207687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.826436 (E_RNA) where: Base-Base interactions energy: -1390.775 where: short stacking energy: -559.877 Base-Backbone interact. energy: 1.055 local terms energy: -548.106694 where: bonds (distance) C4'-P energy: -98.260 bonds (distance) P-C4' energy: -116.904 flat angles C4'-P-C4' energy: -102.803 flat angles P-C4'-P energy: -77.699 tors. eta vs tors. theta energy: -152.442 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1759.014510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.014510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.653502 (E_RNA) where: Base-Base interactions energy: -1277.610 where: short stacking energy: -521.547 Base-Backbone interact. energy: 2.777 local terms energy: -494.820430 where: bonds (distance) C4'-P energy: -91.479 bonds (distance) P-C4' energy: -100.991 flat angles C4'-P-C4' energy: -111.162 flat angles P-C4'-P energy: -67.772 tors. eta vs tors. theta energy: -123.417 Dist. restrs. and SS energy: 10.639 (S_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: -1747.160293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.160293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.130885 (E_RNA) where: Base-Base interactions energy: -1272.674 where: short stacking energy: -532.303 Base-Backbone interact. energy: 0.414 local terms energy: -482.871129 where: bonds (distance) C4'-P energy: -71.545 bonds (distance) P-C4' energy: -92.614 flat angles C4'-P-C4' energy: -111.514 flat angles P-C4'-P energy: -79.343 tors. eta vs tors. theta energy: -127.856 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: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1618.746737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.746737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.537400 (E_RNA) where: Base-Base interactions energy: -1157.700 where: short stacking energy: -498.937 Base-Backbone interact. energy: -2.726 local terms energy: -469.112089 where: bonds (distance) C4'-P energy: -85.166 bonds (distance) P-C4' energy: -80.183 flat angles C4'-P-C4' energy: -107.645 flat angles P-C4'-P energy: -62.355 tors. eta vs tors. theta energy: -133.763 Dist. restrs. and SS energy: 10.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1525.524795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.524795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.421373 (E_RNA) where: Base-Base interactions energy: -1104.858 where: short stacking energy: -449.602 Base-Backbone interact. energy: 0.194 local terms energy: -434.757389 where: bonds (distance) C4'-P energy: -88.703 bonds (distance) P-C4' energy: -86.419 flat angles C4'-P-C4' energy: -99.586 flat angles P-C4'-P energy: -45.742 tors. eta vs tors. theta energy: -114.307 Dist. restrs. and SS energy: 13.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2190.440797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.440797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.966491 (E_RNA) where: Base-Base interactions energy: -1559.166 where: short stacking energy: -664.269 Base-Backbone interact. energy: -1.232 local terms energy: -632.568583 where: bonds (distance) C4'-P energy: -103.546 bonds (distance) P-C4' energy: -115.321 flat angles C4'-P-C4' energy: -141.064 flat angles P-C4'-P energy: -92.082 tors. eta vs tors. theta energy: -180.556 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2163.541476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.541476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.990791 (E_RNA) where: Base-Base interactions energy: -1558.843 where: short stacking energy: -666.751 Base-Backbone interact. energy: -0.035 local terms energy: -613.112681 where: bonds (distance) C4'-P energy: -108.306 bonds (distance) P-C4' energy: -113.504 flat angles C4'-P-C4' energy: -129.668 flat angles P-C4'-P energy: -85.237 tors. eta vs tors. theta energy: -176.398 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2090.953169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.953169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.413925 (E_RNA) where: Base-Base interactions energy: -1504.504 where: short stacking energy: -617.737 Base-Backbone interact. energy: -2.181 local terms energy: -588.729218 where: bonds (distance) C4'-P energy: -109.105 bonds (distance) P-C4' energy: -110.009 flat angles C4'-P-C4' energy: -126.435 flat angles P-C4'-P energy: -77.979 tors. eta vs tors. theta energy: -165.201 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: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2013.977040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.977040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.147291 (E_RNA) where: Base-Base interactions energy: -1462.334 where: short stacking energy: -605.719 Base-Backbone interact. energy: 0.617 local terms energy: -558.430290 where: bonds (distance) C4'-P energy: -90.331 bonds (distance) P-C4' energy: -101.997 flat angles C4'-P-C4' energy: -119.203 flat angles P-C4'-P energy: -81.648 tors. eta vs tors. theta energy: -165.252 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1954.549659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.549659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.300743 (E_RNA) where: Base-Base interactions energy: -1409.257 where: short stacking energy: -591.188 Base-Backbone interact. energy: -1.393 local terms energy: -547.650494 where: bonds (distance) C4'-P energy: -112.572 bonds (distance) P-C4' energy: -99.417 flat angles C4'-P-C4' energy: -116.066 flat angles P-C4'-P energy: -65.035 tors. eta vs tors. theta energy: -154.561 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1915.485138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.485138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.536220 (E_RNA) where: Base-Base interactions energy: -1382.489 where: short stacking energy: -553.045 Base-Backbone interact. energy: -1.840 local terms energy: -537.207078 where: bonds (distance) C4'-P energy: -93.027 bonds (distance) P-C4' energy: -101.923 flat angles C4'-P-C4' energy: -114.231 flat angles P-C4'-P energy: -85.157 tors. eta vs tors. theta energy: -142.868 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1804.825549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.825549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.547050 (E_RNA) where: Base-Base interactions energy: -1286.162 where: short stacking energy: -537.327 Base-Backbone interact. energy: -1.417 local terms energy: -522.967327 where: bonds (distance) C4'-P energy: -97.140 bonds (distance) P-C4' energy: -101.929 flat angles C4'-P-C4' energy: -111.952 flat angles P-C4'-P energy: -70.004 tors. eta vs tors. theta energy: -141.942 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1723.292029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.292029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.466115 (E_RNA) where: Base-Base interactions energy: -1254.076 where: short stacking energy: -509.953 Base-Backbone interact. energy: -1.895 local terms energy: -475.495393 where: bonds (distance) C4'-P energy: -97.587 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -113.166 flat angles P-C4'-P energy: -67.007 tors. eta vs tors. theta energy: -129.632 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1598.090892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.090892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.449449 (E_RNA) where: Base-Base interactions energy: -1151.640 where: short stacking energy: -462.516 Base-Backbone interact. energy: -2.798 local terms energy: -452.011545 where: bonds (distance) C4'-P energy: -89.961 bonds (distance) P-C4' energy: -92.829 flat angles C4'-P-C4' energy: -98.734 flat angles P-C4'-P energy: -60.083 tors. eta vs tors. theta energy: -110.403 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1543.019649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.019649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.762349 (E_RNA) where: Base-Base interactions energy: -1124.719 where: short stacking energy: -447.542 Base-Backbone interact. energy: -1.994 local terms energy: -425.049469 where: bonds (distance) C4'-P energy: -75.709 bonds (distance) P-C4' energy: -102.221 flat angles C4'-P-C4' energy: -97.558 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -102.594 Dist. restrs. and SS energy: 8.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2184.180910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.180910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.735377 (E_RNA) where: Base-Base interactions energy: -1560.155 where: short stacking energy: -649.127 Base-Backbone interact. energy: -3.414 local terms energy: -623.166300 where: bonds (distance) C4'-P energy: -121.581 bonds (distance) P-C4' energy: -119.297 flat angles C4'-P-C4' energy: -127.413 flat angles P-C4'-P energy: -77.768 tors. eta vs tors. theta energy: -177.107 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2117.676860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.676860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.835638 (E_RNA) where: Base-Base interactions energy: -1526.855 where: short stacking energy: -625.017 Base-Backbone interact. energy: -2.802 local terms energy: -598.178599 where: bonds (distance) C4'-P energy: -105.190 bonds (distance) P-C4' energy: -113.500 flat angles C4'-P-C4' energy: -132.441 flat angles P-C4'-P energy: -88.650 tors. eta vs tors. theta energy: -158.397 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2105.333582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.333582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.552856 (E_RNA) where: Base-Base interactions energy: -1526.416 where: short stacking energy: -649.305 Base-Backbone interact. energy: -1.420 local terms energy: -580.716729 where: bonds (distance) C4'-P energy: -109.603 bonds (distance) P-C4' energy: -93.262 flat angles C4'-P-C4' energy: -116.116 flat angles P-C4'-P energy: -82.460 tors. eta vs tors. theta energy: -179.275 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: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2033.358577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.358577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.464550 (E_RNA) where: Base-Base interactions energy: -1476.521 where: short stacking energy: -609.133 Base-Backbone interact. energy: -0.220 local terms energy: -562.723540 where: bonds (distance) C4'-P energy: -101.645 bonds (distance) P-C4' energy: -97.755 flat angles C4'-P-C4' energy: -120.601 flat angles P-C4'-P energy: -75.868 tors. eta vs tors. theta energy: -166.856 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1956.552303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.552303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.505933 (E_RNA) where: Base-Base interactions energy: -1416.441 where: short stacking energy: -589.076 Base-Backbone interact. energy: 1.262 local terms energy: -550.326563 where: bonds (distance) C4'-P energy: -98.552 bonds (distance) P-C4' energy: -98.568 flat angles C4'-P-C4' energy: -118.875 flat angles P-C4'-P energy: -76.474 tors. eta vs tors. theta energy: -157.858 Dist. restrs. and SS energy: 8.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1910.621357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.621357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.960577 (E_RNA) where: Base-Base interactions energy: -1376.864 where: short stacking energy: -543.511 Base-Backbone interact. energy: -3.073 local terms energy: -536.023416 where: bonds (distance) C4'-P energy: -85.941 bonds (distance) P-C4' energy: -108.815 flat angles C4'-P-C4' energy: -122.086 flat angles P-C4'-P energy: -72.822 tors. eta vs tors. theta energy: -146.359 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1855.634651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.634651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.661012 (E_RNA) where: Base-Base interactions energy: -1309.750 where: short stacking energy: -538.403 Base-Backbone interact. energy: -1.517 local terms energy: -551.394544 where: bonds (distance) C4'-P energy: -109.911 bonds (distance) P-C4' energy: -92.815 flat angles C4'-P-C4' energy: -111.414 flat angles P-C4'-P energy: -87.949 tors. eta vs tors. theta energy: -149.306 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1741.529936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.529936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.170440 (E_RNA) where: Base-Base interactions energy: -1243.216 where: short stacking energy: -496.662 Base-Backbone interact. energy: -2.364 local terms energy: -503.590058 where: bonds (distance) C4'-P energy: -104.190 bonds (distance) P-C4' energy: -104.989 flat angles C4'-P-C4' energy: -106.476 flat angles P-C4'-P energy: -65.970 tors. eta vs tors. theta energy: -121.966 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1606.899141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.899141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.007078 (E_RNA) where: Base-Base interactions energy: -1163.985 where: short stacking energy: -475.286 Base-Backbone interact. energy: -3.006 local terms energy: -449.016029 where: bonds (distance) C4'-P energy: -81.590 bonds (distance) P-C4' energy: -91.924 flat angles C4'-P-C4' energy: -105.239 flat angles P-C4'-P energy: -56.503 tors. eta vs tors. theta energy: -113.759 Dist. restrs. and SS energy: 9.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1578.777688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.777688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.094852 (E_RNA) where: Base-Base interactions energy: -1148.817 where: short stacking energy: -452.956 Base-Backbone interact. energy: 2.437 local terms energy: -446.714014 where: bonds (distance) C4'-P energy: -86.137 bonds (distance) P-C4' energy: -84.746 flat angles C4'-P-C4' energy: -109.659 flat angles P-C4'-P energy: -60.685 tors. eta vs tors. theta energy: -105.487 Dist. restrs. and SS energy: 14.317 (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: 228 Temperature: 0.900000 Total energy: -2200.825228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.825228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.775650 (E_RNA) where: Base-Base interactions energy: -1573.549 where: short stacking energy: -662.255 Base-Backbone interact. energy: 1.360 local terms energy: -630.586819 where: bonds (distance) C4'-P energy: -119.991 bonds (distance) P-C4' energy: -116.821 flat angles C4'-P-C4' energy: -135.088 flat angles P-C4'-P energy: -80.882 tors. eta vs tors. theta energy: -177.805 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2114.046950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.046950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.173677 (E_RNA) where: Base-Base interactions energy: -1524.358 where: short stacking energy: -632.925 Base-Backbone interact. energy: -1.309 local terms energy: -598.506542 where: bonds (distance) C4'-P energy: -106.097 bonds (distance) P-C4' energy: -111.474 flat angles C4'-P-C4' energy: -116.675 flat angles P-C4'-P energy: -98.161 tors. eta vs tors. theta energy: -166.099 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: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2082.580260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.580260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.356666 (E_RNA) where: Base-Base interactions energy: -1501.597 where: short stacking energy: -622.493 Base-Backbone interact. energy: -1.458 local terms energy: -584.301060 where: bonds (distance) C4'-P energy: -107.335 bonds (distance) P-C4' energy: -97.137 flat angles C4'-P-C4' energy: -130.590 flat angles P-C4'-P energy: -82.635 tors. eta vs tors. theta energy: -166.605 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2027.292584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.292584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.264007 (E_RNA) where: Base-Base interactions energy: -1444.877 where: short stacking energy: -606.213 Base-Backbone interact. energy: -1.865 local terms energy: -582.521807 where: bonds (distance) C4'-P energy: -108.631 bonds (distance) P-C4' energy: -107.097 flat angles C4'-P-C4' energy: -123.118 flat angles P-C4'-P energy: -70.296 tors. eta vs tors. theta energy: -173.379 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1935.049439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.049439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.486503 (E_RNA) where: Base-Base interactions energy: -1402.347 where: short stacking energy: -585.686 Base-Backbone interact. energy: -0.843 local terms energy: -539.296108 where: bonds (distance) C4'-P energy: -103.752 bonds (distance) P-C4' energy: -87.822 flat angles C4'-P-C4' energy: -111.585 flat angles P-C4'-P energy: -79.964 tors. eta vs tors. theta energy: -156.173 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1868.085453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.085453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.910804 (E_RNA) where: Base-Base interactions energy: -1376.810 where: short stacking energy: -571.757 Base-Backbone interact. energy: -2.211 local terms energy: -491.889883 where: bonds (distance) C4'-P energy: -78.213 bonds (distance) P-C4' energy: -101.493 flat angles C4'-P-C4' energy: -95.674 flat angles P-C4'-P energy: -79.368 tors. eta vs tors. theta energy: -137.142 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1840.199974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.199974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.391954 (E_RNA) where: Base-Base interactions energy: -1319.205 where: short stacking energy: -557.015 Base-Backbone interact. energy: -3.341 local terms energy: -523.846708 where: bonds (distance) C4'-P energy: -86.159 bonds (distance) P-C4' energy: -102.238 flat angles C4'-P-C4' energy: -122.036 flat angles P-C4'-P energy: -73.603 tors. eta vs tors. theta energy: -139.810 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1747.001466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.001466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.212683 (E_RNA) where: Base-Base interactions energy: -1264.858 where: short stacking energy: -499.145 Base-Backbone interact. energy: -0.503 local terms energy: -486.851683 where: bonds (distance) C4'-P energy: -88.742 bonds (distance) P-C4' energy: -90.977 flat angles C4'-P-C4' energy: -105.289 flat angles P-C4'-P energy: -68.367 tors. eta vs tors. theta energy: -133.476 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: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1591.779030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.779030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.374713 (E_RNA) where: Base-Base interactions energy: -1131.924 where: short stacking energy: -468.503 Base-Backbone interact. energy: 1.177 local terms energy: -471.627648 where: bonds (distance) C4'-P energy: -64.216 bonds (distance) P-C4' energy: -107.196 flat angles C4'-P-C4' energy: -118.672 flat angles P-C4'-P energy: -60.567 tors. eta vs tors. theta energy: -120.976 Dist. restrs. and SS energy: 10.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1565.050028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.050028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.213114 (E_RNA) where: Base-Base interactions energy: -1127.693 where: short stacking energy: -455.424 Base-Backbone interact. energy: 4.317 local terms energy: -446.836589 where: bonds (distance) C4'-P energy: -79.734 bonds (distance) P-C4' energy: -98.161 flat angles C4'-P-C4' energy: -92.953 flat angles P-C4'-P energy: -56.612 tors. eta vs tors. theta energy: -119.376 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2190.266943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.266943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.761821 (E_RNA) where: Base-Base interactions energy: -1570.143 where: short stacking energy: -647.051 Base-Backbone interact. energy: -4.536 local terms energy: -617.082585 where: bonds (distance) C4'-P energy: -105.245 bonds (distance) P-C4' energy: -115.664 flat angles C4'-P-C4' energy: -132.697 flat angles P-C4'-P energy: -87.103 tors. eta vs tors. theta energy: -176.374 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2142.421048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.421048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.708993 (E_RNA) where: Base-Base interactions energy: -1531.914 where: short stacking energy: -636.123 Base-Backbone interact. energy: -3.613 local terms energy: -613.181527 where: bonds (distance) C4'-P energy: -106.463 bonds (distance) P-C4' energy: -110.295 flat angles C4'-P-C4' energy: -128.926 flat angles P-C4'-P energy: -89.230 tors. eta vs tors. theta energy: -178.268 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: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2072.010996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.010996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.345695 (E_RNA) where: Base-Base interactions energy: -1479.658 where: short stacking energy: -616.273 Base-Backbone interact. energy: -1.560 local terms energy: -596.127980 where: bonds (distance) C4'-P energy: -102.082 bonds (distance) P-C4' energy: -110.104 flat angles C4'-P-C4' energy: -119.646 flat angles P-C4'-P energy: -93.878 tors. eta vs tors. theta energy: -170.418 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2033.170974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.170974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.635816 (E_RNA) where: Base-Base interactions energy: -1468.936 where: short stacking energy: -613.489 Base-Backbone interact. energy: -1.937 local terms energy: -564.762305 where: bonds (distance) C4'-P energy: -107.123 bonds (distance) P-C4' energy: -96.642 flat angles C4'-P-C4' energy: -116.370 flat angles P-C4'-P energy: -74.974 tors. eta vs tors. theta energy: -169.654 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1940.185291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.185291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.242099 (E_RNA) where: Base-Base interactions energy: -1408.516 where: short stacking energy: -567.849 Base-Backbone interact. energy: -1.435 local terms energy: -534.291532 where: bonds (distance) C4'-P energy: -93.831 bonds (distance) P-C4' energy: -101.234 flat angles C4'-P-C4' energy: -112.339 flat angles P-C4'-P energy: -81.960 tors. eta vs tors. theta energy: -144.928 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: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1864.031035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.031035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.165787 (E_RNA) where: Base-Base interactions energy: -1353.345 where: short stacking energy: -557.680 Base-Backbone interact. energy: -1.410 local terms energy: -512.410411 where: bonds (distance) C4'-P energy: -102.407 bonds (distance) P-C4' energy: -94.894 flat angles C4'-P-C4' energy: -114.692 flat angles P-C4'-P energy: -57.597 tors. eta vs tors. theta energy: -142.821 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: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1808.919939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.919939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.369975 (E_RNA) where: Base-Base interactions energy: -1305.853 where: short stacking energy: -538.611 Base-Backbone interact. energy: -1.091 local terms energy: -509.426551 where: bonds (distance) C4'-P energy: -90.208 bonds (distance) P-C4' energy: -103.162 flat angles C4'-P-C4' energy: -102.574 flat angles P-C4'-P energy: -72.410 tors. eta vs tors. theta energy: -141.072 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: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1745.453767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.453767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.509406 (E_RNA) where: Base-Base interactions energy: -1290.226 where: short stacking energy: -543.590 Base-Backbone interact. energy: -1.820 local terms energy: -463.462863 where: bonds (distance) C4'-P energy: -71.555 bonds (distance) P-C4' energy: -84.210 flat angles C4'-P-C4' energy: -105.042 flat angles P-C4'-P energy: -71.255 tors. eta vs tors. theta energy: -131.401 Dist. restrs. and SS energy: 10.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1566.146361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.146361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.337795 (E_RNA) where: Base-Base interactions energy: -1142.914 where: short stacking energy: -467.610 Base-Backbone interact. energy: -1.335 local terms energy: -431.089126 where: bonds (distance) C4'-P energy: -74.979 bonds (distance) P-C4' energy: -78.710 flat angles C4'-P-C4' energy: -97.157 flat angles P-C4'-P energy: -74.437 tors. eta vs tors. theta energy: -105.807 Dist. restrs. and SS energy: 9.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1586.416456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.416456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.719135 (E_RNA) where: Base-Base interactions energy: -1164.616 where: short stacking energy: -466.438 Base-Backbone interact. energy: 0.638 local terms energy: -430.740515 where: bonds (distance) C4'-P energy: -70.816 bonds (distance) P-C4' energy: -100.170 flat angles C4'-P-C4' energy: -93.105 flat angles P-C4'-P energy: -56.013 tors. eta vs tors. theta energy: -110.636 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2178.644160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.644160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.748161 (E_RNA) where: Base-Base interactions energy: -1575.150 where: short stacking energy: -667.965 Base-Backbone interact. energy: 0.437 local terms energy: -606.035303 where: bonds (distance) C4'-P energy: -109.214 bonds (distance) P-C4' energy: -111.179 flat angles C4'-P-C4' energy: -132.097 flat angles P-C4'-P energy: -79.386 tors. eta vs tors. theta energy: -174.160 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: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2127.163572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.163572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.434229 (E_RNA) where: Base-Base interactions energy: -1533.226 where: short stacking energy: -605.676 Base-Backbone interact. energy: -1.411 local terms energy: -599.797742 where: bonds (distance) C4'-P energy: -112.182 bonds (distance) P-C4' energy: -112.964 flat angles C4'-P-C4' energy: -123.187 flat angles P-C4'-P energy: -84.392 tors. eta vs tors. theta energy: -167.073 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2094.488227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.488227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.552366 (E_RNA) where: Base-Base interactions energy: -1509.986 where: short stacking energy: -656.049 Base-Backbone interact. energy: -3.538 local terms energy: -586.028321 where: bonds (distance) C4'-P energy: -105.410 bonds (distance) P-C4' energy: -97.642 flat angles C4'-P-C4' energy: -125.592 flat angles P-C4'-P energy: -82.044 tors. eta vs tors. theta energy: -175.341 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2011.401444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.401444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.179879 (E_RNA) where: Base-Base interactions energy: -1419.607 where: short stacking energy: -613.394 Base-Backbone interact. energy: -3.972 local terms energy: -591.601356 where: bonds (distance) C4'-P energy: -109.541 bonds (distance) P-C4' energy: -112.914 flat angles C4'-P-C4' energy: -119.361 flat angles P-C4'-P energy: -77.694 tors. eta vs tors. theta energy: -172.092 Dist. restrs. and SS energy: 3.778 (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: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1936.995631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.995631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.247411 (E_RNA) where: Base-Base interactions energy: -1404.984 where: short stacking energy: -596.908 Base-Backbone interact. energy: -1.642 local terms energy: -537.621972 where: bonds (distance) C4'-P energy: -92.382 bonds (distance) P-C4' energy: -101.896 flat angles C4'-P-C4' energy: -118.941 flat angles P-C4'-P energy: -70.397 tors. eta vs tors. theta energy: -154.005 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1885.278834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.278834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.243366 (E_RNA) where: Base-Base interactions energy: -1377.377 where: short stacking energy: -564.034 Base-Backbone interact. energy: -2.620 local terms energy: -508.246464 where: bonds (distance) C4'-P energy: -95.365 bonds (distance) P-C4' energy: -100.641 flat angles C4'-P-C4' energy: -110.958 flat angles P-C4'-P energy: -62.800 tors. eta vs tors. theta energy: -138.482 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1808.574723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.574723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.161627 (E_RNA) where: Base-Base interactions energy: -1291.673 where: short stacking energy: -532.134 Base-Backbone interact. energy: -2.251 local terms energy: -518.237202 where: bonds (distance) C4'-P energy: -86.944 bonds (distance) P-C4' energy: -100.646 flat angles C4'-P-C4' energy: -120.782 flat angles P-C4'-P energy: -71.959 tors. eta vs tors. theta energy: -137.906 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1746.973809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.973809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.031247 (E_RNA) where: Base-Base interactions energy: -1258.171 where: short stacking energy: -492.756 Base-Backbone interact. energy: -3.572 local terms energy: -494.287478 where: bonds (distance) C4'-P energy: -82.426 bonds (distance) P-C4' energy: -110.746 flat angles C4'-P-C4' energy: -104.905 flat angles P-C4'-P energy: -67.469 tors. eta vs tors. theta energy: -128.742 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: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1625.340635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.340635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.432348 (E_RNA) where: Base-Base interactions energy: -1152.411 where: short stacking energy: -473.589 Base-Backbone interact. energy: -0.541 local terms energy: -481.480272 where: bonds (distance) C4'-P energy: -86.170 bonds (distance) P-C4' energy: -95.935 flat angles C4'-P-C4' energy: -108.614 flat angles P-C4'-P energy: -78.733 tors. eta vs tors. theta energy: -112.028 Dist. restrs. and SS energy: 9.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1446.646072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.646072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.344275 (E_RNA) where: Base-Base interactions energy: -1059.757 where: short stacking energy: -429.149 Base-Backbone interact. energy: 3.489 local terms energy: -405.077082 where: bonds (distance) C4'-P energy: -92.496 bonds (distance) P-C4' energy: -83.568 flat angles C4'-P-C4' energy: -95.101 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -88.626 Dist. restrs. and SS energy: 14.698 (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: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2195.149392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.149392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.247654 (E_RNA) where: Base-Base interactions energy: -1562.776 where: short stacking energy: -661.149 Base-Backbone interact. energy: -0.989 local terms energy: -633.483138 where: bonds (distance) C4'-P energy: -107.953 bonds (distance) P-C4' energy: -123.180 flat angles C4'-P-C4' energy: -133.383 flat angles P-C4'-P energy: -87.686 tors. eta vs tors. theta energy: -181.282 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2105.717032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.717032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.592597 (E_RNA) where: Base-Base interactions energy: -1511.708 where: short stacking energy: -614.684 Base-Backbone interact. energy: -3.248 local terms energy: -599.637536 where: bonds (distance) C4'-P energy: -108.905 bonds (distance) P-C4' energy: -98.733 flat angles C4'-P-C4' energy: -135.294 flat angles P-C4'-P energy: -91.725 tors. eta vs tors. theta energy: -164.981 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2064.098839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.098839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.857273 (E_RNA) where: Base-Base interactions energy: -1504.410 where: short stacking energy: -621.110 Base-Backbone interact. energy: -0.418 local terms energy: -562.028818 where: bonds (distance) C4'-P energy: -102.740 bonds (distance) P-C4' energy: -96.169 flat angles C4'-P-C4' energy: -120.485 flat angles P-C4'-P energy: -74.649 tors. eta vs tors. theta energy: -167.986 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1941.785709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.785709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.412269 (E_RNA) where: Base-Base interactions energy: -1402.456 where: short stacking energy: -578.430 Base-Backbone interact. energy: -1.834 local terms energy: -546.121645 where: bonds (distance) C4'-P energy: -101.805 bonds (distance) P-C4' energy: -102.897 flat angles C4'-P-C4' energy: -121.411 flat angles P-C4'-P energy: -75.547 tors. eta vs tors. theta energy: -144.461 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1934.815032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.815032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.399878 (E_RNA) where: Base-Base interactions energy: -1388.781 where: short stacking energy: -602.220 Base-Backbone interact. energy: -0.983 local terms energy: -547.636216 where: bonds (distance) C4'-P energy: -100.008 bonds (distance) P-C4' energy: -96.503 flat angles C4'-P-C4' energy: -111.371 flat angles P-C4'-P energy: -75.886 tors. eta vs tors. theta energy: -163.869 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1879.659025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.659025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.469826 (E_RNA) where: Base-Base interactions energy: -1350.580 where: short stacking energy: -535.485 Base-Backbone interact. energy: 2.890 local terms energy: -537.779490 where: bonds (distance) C4'-P energy: -106.710 bonds (distance) P-C4' energy: -103.859 flat angles C4'-P-C4' energy: -103.845 flat angles P-C4'-P energy: -84.621 tors. eta vs tors. theta energy: -138.745 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: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1766.892084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.892084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.065369 (E_RNA) where: Base-Base interactions energy: -1277.034 where: short stacking energy: -534.053 Base-Backbone interact. energy: -1.121 local terms energy: -498.910067 where: bonds (distance) C4'-P energy: -88.877 bonds (distance) P-C4' energy: -96.897 flat angles C4'-P-C4' energy: -121.622 flat angles P-C4'-P energy: -60.528 tors. eta vs tors. theta energy: -130.986 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: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1756.596865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.596865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.559818 (E_RNA) where: Base-Base interactions energy: -1271.048 where: short stacking energy: -523.501 Base-Backbone interact. energy: -4.135 local terms energy: -490.376425 where: bonds (distance) C4'-P energy: -77.804 bonds (distance) P-C4' energy: -92.641 flat angles C4'-P-C4' energy: -104.195 flat angles P-C4'-P energy: -72.766 tors. eta vs tors. theta energy: -142.969 Dist. restrs. and SS energy: 8.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1618.936683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.936683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.258089 (E_RNA) where: Base-Base interactions energy: -1188.855 where: short stacking energy: -500.857 Base-Backbone interact. energy: -1.475 local terms energy: -435.928539 where: bonds (distance) C4'-P energy: -86.264 bonds (distance) P-C4' energy: -72.440 flat angles C4'-P-C4' energy: -102.739 flat angles P-C4'-P energy: -55.697 tors. eta vs tors. theta energy: -118.789 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: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1462.769532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.769532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.070106 (E_RNA) where: Base-Base interactions energy: -1048.522 where: short stacking energy: -442.007 Base-Backbone interact. energy: -0.761 local terms energy: -431.786363 where: bonds (distance) C4'-P energy: -88.095 bonds (distance) P-C4' energy: -70.717 flat angles C4'-P-C4' energy: -101.262 flat angles P-C4'-P energy: -82.314 tors. eta vs tors. theta energy: -89.398 Dist. restrs. and SS energy: 18.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2206.078102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.078102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.679428 (E_RNA) where: Base-Base interactions energy: -1577.913 where: short stacking energy: -661.577 Base-Backbone interact. energy: -0.451 local terms energy: -628.315462 where: bonds (distance) C4'-P energy: -114.311 bonds (distance) P-C4' energy: -114.580 flat angles C4'-P-C4' energy: -129.792 flat angles P-C4'-P energy: -91.237 tors. eta vs tors. theta energy: -178.395 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2129.816413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.816413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.690878 (E_RNA) where: Base-Base interactions energy: -1540.197 where: short stacking energy: -635.365 Base-Backbone interact. energy: -1.229 local terms energy: -596.264952 where: bonds (distance) C4'-P energy: -108.005 bonds (distance) P-C4' energy: -105.434 flat angles C4'-P-C4' energy: -130.451 flat angles P-C4'-P energy: -78.707 tors. eta vs tors. theta energy: -173.668 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: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2071.295556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.295556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.545617 (E_RNA) where: Base-Base interactions energy: -1494.355 where: short stacking energy: -621.971 Base-Backbone interact. energy: -1.801 local terms energy: -579.390435 where: bonds (distance) C4'-P energy: -98.445 bonds (distance) P-C4' energy: -110.113 flat angles C4'-P-C4' energy: -123.067 flat angles P-C4'-P energy: -79.086 tors. eta vs tors. theta energy: -168.679 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1939.432543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.432543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.154811 (E_RNA) where: Base-Base interactions energy: -1393.451 where: short stacking energy: -573.967 Base-Backbone interact. energy: 2.017 local terms energy: -557.721215 where: bonds (distance) C4'-P energy: -93.505 bonds (distance) P-C4' energy: -111.609 flat angles C4'-P-C4' energy: -118.285 flat angles P-C4'-P energy: -79.877 tors. eta vs tors. theta energy: -154.445 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1956.339884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.339884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.373306 (E_RNA) where: Base-Base interactions energy: -1425.627 where: short stacking energy: -593.723 Base-Backbone interact. energy: 0.399 local terms energy: -533.145976 where: bonds (distance) C4'-P energy: -98.953 bonds (distance) P-C4' energy: -71.642 flat angles C4'-P-C4' energy: -117.533 flat angles P-C4'-P energy: -87.856 tors. eta vs tors. theta energy: -157.161 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1908.800317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.800317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.456107 (E_RNA) where: Base-Base interactions energy: -1354.246 where: short stacking energy: -572.018 Base-Backbone interact. energy: -1.056 local terms energy: -558.154174 where: bonds (distance) C4'-P energy: -109.247 bonds (distance) P-C4' energy: -99.407 flat angles C4'-P-C4' energy: -119.829 flat angles P-C4'-P energy: -77.807 tors. eta vs tors. theta energy: -151.863 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1788.433315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.433315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.467029 (E_RNA) where: Base-Base interactions energy: -1302.172 where: short stacking energy: -529.265 Base-Backbone interact. energy: -0.575 local terms energy: -492.720039 where: bonds (distance) C4'-P energy: -90.439 bonds (distance) P-C4' energy: -85.285 flat angles C4'-P-C4' energy: -115.381 flat angles P-C4'-P energy: -66.779 tors. eta vs tors. theta energy: -134.836 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: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1728.418081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.418081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.393744 (E_RNA) where: Base-Base interactions energy: -1248.017 where: short stacking energy: -506.992 Base-Backbone interact. energy: 2.820 local terms energy: -489.196620 where: bonds (distance) C4'-P energy: -95.834 bonds (distance) P-C4' energy: -89.919 flat angles C4'-P-C4' energy: -118.384 flat angles P-C4'-P energy: -55.682 tors. eta vs tors. theta energy: -129.377 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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1622.707506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.707506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.904705 (E_RNA) where: Base-Base interactions energy: -1155.177 where: short stacking energy: -468.700 Base-Backbone interact. energy: -1.263 local terms energy: -474.463831 where: bonds (distance) C4'-P energy: -84.801 bonds (distance) P-C4' energy: -96.611 flat angles C4'-P-C4' energy: -107.602 flat angles P-C4'-P energy: -69.344 tors. eta vs tors. theta energy: -116.107 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: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1486.036922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.036922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.135937 (E_RNA) where: Base-Base interactions energy: -1066.401 where: short stacking energy: -449.475 Base-Backbone interact. energy: 13.954 local terms energy: -450.688696 where: bonds (distance) C4'-P energy: -99.199 bonds (distance) P-C4' energy: -78.178 flat angles C4'-P-C4' energy: -104.170 flat angles P-C4'-P energy: -66.427 tors. eta vs tors. theta energy: -102.715 Dist. restrs. and SS energy: 17.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2210.640128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.640128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.136901 (E_RNA) where: Base-Base interactions energy: -1595.574 where: short stacking energy: -671.476 Base-Backbone interact. energy: -0.819 local terms energy: -615.744382 where: bonds (distance) C4'-P energy: -110.916 bonds (distance) P-C4' energy: -114.893 flat angles C4'-P-C4' energy: -130.356 flat angles P-C4'-P energy: -77.561 tors. eta vs tors. theta energy: -182.019 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2105.312568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.312568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.255502 (E_RNA) where: Base-Base interactions energy: -1508.252 where: short stacking energy: -619.480 Base-Backbone interact. energy: -1.314 local terms energy: -604.689105 where: bonds (distance) C4'-P energy: -100.991 bonds (distance) P-C4' energy: -108.453 flat angles C4'-P-C4' energy: -133.037 flat angles P-C4'-P energy: -88.201 tors. eta vs tors. theta energy: -174.007 Dist. restrs. and SS energy: 8.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2054.130008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.130008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.006655 (E_RNA) where: Base-Base interactions energy: -1477.287 where: short stacking energy: -617.413 Base-Backbone interact. energy: -2.655 local terms energy: -578.064163 where: bonds (distance) C4'-P energy: -105.957 bonds (distance) P-C4' energy: -116.397 flat angles C4'-P-C4' energy: -121.510 flat angles P-C4'-P energy: -76.163 tors. eta vs tors. theta energy: -158.038 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: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1981.621750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.621750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.158288 (E_RNA) where: Base-Base interactions energy: -1416.679 where: short stacking energy: -588.084 Base-Backbone interact. energy: 0.205 local terms energy: -567.684415 where: bonds (distance) C4'-P energy: -108.517 bonds (distance) P-C4' energy: -109.276 flat angles C4'-P-C4' energy: -109.803 flat angles P-C4'-P energy: -78.326 tors. eta vs tors. theta energy: -161.763 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1955.188160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.188160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.649158 (E_RNA) where: Base-Base interactions energy: -1403.163 where: short stacking energy: -584.733 Base-Backbone interact. energy: -1.763 local terms energy: -553.723379 where: bonds (distance) C4'-P energy: -94.170 bonds (distance) P-C4' energy: -105.347 flat angles C4'-P-C4' energy: -113.032 flat angles P-C4'-P energy: -81.028 tors. eta vs tors. theta energy: -160.146 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1895.906224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.906224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.689622 (E_RNA) where: Base-Base interactions energy: -1345.041 where: short stacking energy: -550.850 Base-Backbone interact. energy: -2.028 local terms energy: -555.620294 where: bonds (distance) C4'-P energy: -100.247 bonds (distance) P-C4' energy: -110.628 flat angles C4'-P-C4' energy: -117.101 flat angles P-C4'-P energy: -80.770 tors. eta vs tors. theta energy: -146.874 Dist. restrs. and SS energy: 6.783 (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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1789.183931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.183931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.092518 (E_RNA) where: Base-Base interactions energy: -1318.128 where: short stacking energy: -538.007 Base-Backbone interact. energy: 4.192 local terms energy: -479.157013 where: bonds (distance) C4'-P energy: -85.549 bonds (distance) P-C4' energy: -92.996 flat angles C4'-P-C4' energy: -107.507 flat angles P-C4'-P energy: -61.012 tors. eta vs tors. theta energy: -132.093 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: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1715.128994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.128994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.014490 (E_RNA) where: Base-Base interactions energy: -1240.532 where: short stacking energy: -509.509 Base-Backbone interact. energy: 0.632 local terms energy: -479.114866 where: bonds (distance) C4'-P energy: -91.255 bonds (distance) P-C4' energy: -95.775 flat angles C4'-P-C4' energy: -96.460 flat angles P-C4'-P energy: -70.525 tors. eta vs tors. theta energy: -125.100 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1592.481533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.481533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.494828 (E_RNA) where: Base-Base interactions energy: -1173.633 where: short stacking energy: -492.947 Base-Backbone interact. energy: 2.082 local terms energy: -437.944197 where: bonds (distance) C4'-P energy: -93.817 bonds (distance) P-C4' energy: -81.352 flat angles C4'-P-C4' energy: -99.630 flat angles P-C4'-P energy: -50.487 tors. eta vs tors. theta energy: -112.658 Dist. restrs. and SS energy: 17.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1496.600614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.600614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.004371 (E_RNA) where: Base-Base interactions energy: -1068.055 where: short stacking energy: -456.608 Base-Backbone interact. energy: -2.433 local terms energy: -443.516668 where: bonds (distance) C4'-P energy: -96.857 bonds (distance) P-C4' energy: -83.796 flat angles C4'-P-C4' energy: -99.694 flat angles P-C4'-P energy: -51.738 tors. eta vs tors. theta energy: -111.432 Dist. restrs. and SS energy: 17.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2190.156275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.156275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.888652 (E_RNA) where: Base-Base interactions energy: -1565.153 where: short stacking energy: -673.968 Base-Backbone interact. energy: -2.926 local terms energy: -624.809296 where: bonds (distance) C4'-P energy: -116.129 bonds (distance) P-C4' energy: -110.430 flat angles C4'-P-C4' energy: -134.445 flat angles P-C4'-P energy: -83.928 tors. eta vs tors. theta energy: -179.877 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: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2136.019283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.019283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.685123 (E_RNA) where: Base-Base interactions energy: -1537.391 where: short stacking energy: -636.113 Base-Backbone interact. energy: -2.182 local terms energy: -603.111575 where: bonds (distance) C4'-P energy: -115.024 bonds (distance) P-C4' energy: -104.541 flat angles C4'-P-C4' energy: -125.433 flat angles P-C4'-P energy: -88.042 tors. eta vs tors. theta energy: -170.071 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2030.630732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.630732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.320930 (E_RNA) where: Base-Base interactions energy: -1435.887 where: short stacking energy: -609.836 Base-Backbone interact. energy: -1.285 local terms energy: -598.148991 where: bonds (distance) C4'-P energy: -113.817 bonds (distance) P-C4' energy: -108.317 flat angles C4'-P-C4' energy: -123.277 flat angles P-C4'-P energy: -94.804 tors. eta vs tors. theta energy: -157.934 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2006.653637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.653637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.687587 (E_RNA) where: Base-Base interactions energy: -1451.566 where: short stacking energy: -593.171 Base-Backbone interact. energy: -3.443 local terms energy: -556.678895 where: bonds (distance) C4'-P energy: -107.621 bonds (distance) P-C4' energy: -101.208 flat angles C4'-P-C4' energy: -111.582 flat angles P-C4'-P energy: -66.873 tors. eta vs tors. theta energy: -169.395 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1950.635299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.635299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.472068 (E_RNA) where: Base-Base interactions energy: -1406.452 where: short stacking energy: -585.348 Base-Backbone interact. energy: -0.478 local terms energy: -549.542306 where: bonds (distance) C4'-P energy: -93.992 bonds (distance) P-C4' energy: -98.531 flat angles C4'-P-C4' energy: -125.034 flat angles P-C4'-P energy: -76.447 tors. eta vs tors. theta energy: -155.538 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: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1893.149902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.149902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.334095 (E_RNA) where: Base-Base interactions energy: -1370.984 where: short stacking energy: -570.650 Base-Backbone interact. energy: -1.211 local terms energy: -527.138456 where: bonds (distance) C4'-P energy: -84.216 bonds (distance) P-C4' energy: -101.622 flat angles C4'-P-C4' energy: -117.748 flat angles P-C4'-P energy: -69.227 tors. eta vs tors. theta energy: -154.325 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1783.334732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.334732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.220473 (E_RNA) where: Base-Base interactions energy: -1288.912 where: short stacking energy: -535.751 Base-Backbone interact. energy: 1.610 local terms energy: -500.917712 where: bonds (distance) C4'-P energy: -86.619 bonds (distance) P-C4' energy: -84.649 flat angles C4'-P-C4' energy: -113.705 flat angles P-C4'-P energy: -78.571 tors. eta vs tors. theta energy: -137.374 Dist. restrs. and SS energy: 4.886 (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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1751.325945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.325945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.432097 (E_RNA) where: Base-Base interactions energy: -1274.222 where: short stacking energy: -526.001 Base-Backbone interact. energy: 1.578 local terms energy: -489.787770 where: bonds (distance) C4'-P energy: -97.686 bonds (distance) P-C4' energy: -96.259 flat angles C4'-P-C4' energy: -102.279 flat angles P-C4'-P energy: -66.811 tors. eta vs tors. theta energy: -126.753 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: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1569.965249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.965249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.356073 (E_RNA) where: Base-Base interactions energy: -1136.533 where: short stacking energy: -457.200 Base-Backbone interact. energy: 1.744 local terms energy: -450.566983 where: bonds (distance) C4'-P energy: -81.228 bonds (distance) P-C4' energy: -76.191 flat angles C4'-P-C4' energy: -108.982 flat angles P-C4'-P energy: -63.285 tors. eta vs tors. theta energy: -120.881 Dist. restrs. and SS energy: 15.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1477.044588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.044588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.723700 (E_RNA) where: Base-Base interactions energy: -1072.301 where: short stacking energy: -427.848 Base-Backbone interact. energy: -0.988 local terms energy: -420.434907 where: bonds (distance) C4'-P energy: -89.569 bonds (distance) P-C4' energy: -86.032 flat angles C4'-P-C4' energy: -84.862 flat angles P-C4'-P energy: -59.042 tors. eta vs tors. theta energy: -100.930 Dist. restrs. and SS energy: 16.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2174.883695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.883695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.769489 (E_RNA) where: Base-Base interactions energy: -1553.708 where: short stacking energy: -656.851 Base-Backbone interact. energy: 0.172 local terms energy: -623.233540 where: bonds (distance) C4'-P energy: -105.991 bonds (distance) P-C4' energy: -121.576 flat angles C4'-P-C4' energy: -126.315 flat angles P-C4'-P energy: -84.349 tors. eta vs tors. theta energy: -185.002 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2147.994488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.994488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.957153 (E_RNA) where: Base-Base interactions energy: -1569.909 where: short stacking energy: -644.515 Base-Backbone interact. energy: 4.684 local terms energy: -593.732528 where: bonds (distance) C4'-P energy: -111.233 bonds (distance) P-C4' energy: -108.266 flat angles C4'-P-C4' energy: -132.175 flat angles P-C4'-P energy: -73.396 tors. eta vs tors. theta energy: -168.663 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: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2046.227339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.227339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.858970 (E_RNA) where: Base-Base interactions energy: -1464.318 where: short stacking energy: -607.281 Base-Backbone interact. energy: -1.125 local terms energy: -585.416306 where: bonds (distance) C4'-P energy: -102.183 bonds (distance) P-C4' energy: -103.691 flat angles C4'-P-C4' energy: -129.014 flat angles P-C4'-P energy: -86.885 tors. eta vs tors. theta energy: -163.643 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2012.986172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.986172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.627759 (E_RNA) where: Base-Base interactions energy: -1471.375 where: short stacking energy: -601.201 Base-Backbone interact. energy: -1.523 local terms energy: -544.730231 where: bonds (distance) C4'-P energy: -87.009 bonds (distance) P-C4' energy: -96.434 flat angles C4'-P-C4' energy: -122.300 flat angles P-C4'-P energy: -73.057 tors. eta vs tors. theta energy: -165.931 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1932.740389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.740389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.966690 (E_RNA) where: Base-Base interactions energy: -1412.482 where: short stacking energy: -576.827 Base-Backbone interact. energy: -3.116 local terms energy: -523.369102 where: bonds (distance) C4'-P energy: -96.031 bonds (distance) P-C4' energy: -85.564 flat angles C4'-P-C4' energy: -123.235 flat angles P-C4'-P energy: -77.504 tors. eta vs tors. theta energy: -141.035 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1891.766027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.766027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.303643 (E_RNA) where: Base-Base interactions energy: -1388.000 where: short stacking energy: -586.191 Base-Backbone interact. energy: -2.283 local terms energy: -508.020758 where: bonds (distance) C4'-P energy: -78.995 bonds (distance) P-C4' energy: -85.731 flat angles C4'-P-C4' energy: -126.218 flat angles P-C4'-P energy: -66.458 tors. eta vs tors. theta energy: -150.619 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1805.613149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.613149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.961109 (E_RNA) where: Base-Base interactions energy: -1290.981 where: short stacking energy: -520.472 Base-Backbone interact. energy: 1.164 local terms energy: -520.143941 where: bonds (distance) C4'-P energy: -103.369 bonds (distance) P-C4' energy: -100.301 flat angles C4'-P-C4' energy: -116.849 flat angles P-C4'-P energy: -64.543 tors. eta vs tors. theta energy: -135.081 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: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1775.095256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.095256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.936391 (E_RNA) where: Base-Base interactions energy: -1290.903 where: short stacking energy: -527.837 Base-Backbone interact. energy: -2.900 local terms energy: -489.133369 where: bonds (distance) C4'-P energy: -90.103 bonds (distance) P-C4' energy: -96.628 flat angles C4'-P-C4' energy: -109.880 flat angles P-C4'-P energy: -65.454 tors. eta vs tors. theta energy: -127.069 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1578.724748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.724748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.493816 (E_RNA) where: Base-Base interactions energy: -1127.456 where: short stacking energy: -448.821 Base-Backbone interact. energy: -1.684 local terms energy: -461.354311 where: bonds (distance) C4'-P energy: -85.456 bonds (distance) P-C4' energy: -93.324 flat angles C4'-P-C4' energy: -105.737 flat angles P-C4'-P energy: -65.308 tors. eta vs tors. theta energy: -111.530 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1474.576666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.576666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.364654 (E_RNA) where: Base-Base interactions energy: -1078.678 where: short stacking energy: -448.014 Base-Backbone interact. energy: -0.338 local terms energy: -404.348773 where: bonds (distance) C4'-P energy: -80.392 bonds (distance) P-C4' energy: -84.729 flat angles C4'-P-C4' energy: -89.952 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -101.444 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: 236 Temperature: 0.900000 Total energy: -2202.574135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.574135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.695845 (E_RNA) where: Base-Base interactions energy: -1572.930 where: short stacking energy: -654.466 Base-Backbone interact. energy: -3.179 local terms energy: -628.586203 where: bonds (distance) C4'-P energy: -106.087 bonds (distance) P-C4' energy: -103.930 flat angles C4'-P-C4' energy: -145.629 flat angles P-C4'-P energy: -99.296 tors. eta vs tors. theta energy: -173.643 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2105.662171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.662171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.983964 (E_RNA) where: Base-Base interactions energy: -1525.664 where: short stacking energy: -617.995 Base-Backbone interact. energy: -1.795 local terms energy: -586.525017 where: bonds (distance) C4'-P energy: -106.357 bonds (distance) P-C4' energy: -109.295 flat angles C4'-P-C4' energy: -116.397 flat angles P-C4'-P energy: -80.546 tors. eta vs tors. theta energy: -173.931 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2053.938698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.938698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.406722 (E_RNA) where: Base-Base interactions energy: -1494.644 where: short stacking energy: -619.464 Base-Backbone interact. energy: -2.335 local terms energy: -560.427682 where: bonds (distance) C4'-P energy: -103.102 bonds (distance) P-C4' energy: -91.708 flat angles C4'-P-C4' energy: -119.984 flat angles P-C4'-P energy: -82.811 tors. eta vs tors. theta energy: -162.823 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2004.873376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.873376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.056104 (E_RNA) where: Base-Base interactions energy: -1446.149 where: short stacking energy: -588.786 Base-Backbone interact. energy: -1.997 local terms energy: -561.910325 where: bonds (distance) C4'-P energy: -92.243 bonds (distance) P-C4' energy: -99.739 flat angles C4'-P-C4' energy: -119.694 flat angles P-C4'-P energy: -80.974 tors. eta vs tors. theta energy: -169.262 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: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1923.378695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.378695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.004482 (E_RNA) where: Base-Base interactions energy: -1385.902 where: short stacking energy: -594.860 Base-Backbone interact. energy: -0.343 local terms energy: -543.759457 where: bonds (distance) C4'-P energy: -84.744 bonds (distance) P-C4' energy: -107.873 flat angles C4'-P-C4' energy: -123.489 flat angles P-C4'-P energy: -68.280 tors. eta vs tors. theta energy: -159.374 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1870.223533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.223533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.134296 (E_RNA) where: Base-Base interactions energy: -1363.873 where: short stacking energy: -557.863 Base-Backbone interact. energy: 4.994 local terms energy: -517.256096 where: bonds (distance) C4'-P energy: -95.586 bonds (distance) P-C4' energy: -92.370 flat angles C4'-P-C4' energy: -115.705 flat angles P-C4'-P energy: -70.185 tors. eta vs tors. theta energy: -143.410 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1775.582295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.582295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.270331 (E_RNA) where: Base-Base interactions energy: -1281.357 where: short stacking energy: -522.139 Base-Backbone interact. energy: -2.416 local terms energy: -500.497343 where: bonds (distance) C4'-P energy: -88.197 bonds (distance) P-C4' energy: -104.570 flat angles C4'-P-C4' energy: -111.397 flat angles P-C4'-P energy: -65.587 tors. eta vs tors. theta energy: -130.747 Dist. restrs. and SS energy: 8.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1786.826511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.826511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.443122 (E_RNA) where: Base-Base interactions energy: -1299.574 where: short stacking energy: -530.411 Base-Backbone interact. energy: 0.174 local terms energy: -498.043316 where: bonds (distance) C4'-P energy: -90.503 bonds (distance) P-C4' energy: -101.615 flat angles C4'-P-C4' energy: -102.369 flat angles P-C4'-P energy: -73.954 tors. eta vs tors. theta energy: -129.603 Dist. restrs. and SS energy: 10.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1629.667407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.667407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.471710 (E_RNA) where: Base-Base interactions energy: -1170.128 where: short stacking energy: -500.055 Base-Backbone interact. energy: 0.395 local terms energy: -471.739150 where: bonds (distance) C4'-P energy: -77.878 bonds (distance) P-C4' energy: -85.786 flat angles C4'-P-C4' energy: -115.802 flat angles P-C4'-P energy: -68.878 tors. eta vs tors. theta energy: -123.395 Dist. restrs. and SS energy: 11.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1504.708862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.708862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.239062 (E_RNA) where: Base-Base interactions energy: -1085.740 where: short stacking energy: -466.757 Base-Backbone interact. energy: 2.686 local terms energy: -433.185423 where: bonds (distance) C4'-P energy: -68.927 bonds (distance) P-C4' energy: -97.576 flat angles C4'-P-C4' energy: -92.458 flat angles P-C4'-P energy: -65.235 tors. eta vs tors. theta energy: -108.989 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: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2210.843674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.843674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.789430 (E_RNA) where: Base-Base interactions energy: -1564.151 where: short stacking energy: -667.077 Base-Backbone interact. energy: -4.150 local terms energy: -644.488582 where: bonds (distance) C4'-P energy: -118.719 bonds (distance) P-C4' energy: -117.171 flat angles C4'-P-C4' energy: -129.792 flat angles P-C4'-P energy: -93.415 tors. eta vs tors. theta energy: -185.392 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2113.709476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.709476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.016961 (E_RNA) where: Base-Base interactions energy: -1512.826 where: short stacking energy: -608.064 Base-Backbone interact. energy: -3.229 local terms energy: -605.962652 where: bonds (distance) C4'-P energy: -106.319 bonds (distance) P-C4' energy: -116.569 flat angles C4'-P-C4' energy: -130.692 flat angles P-C4'-P energy: -81.214 tors. eta vs tors. theta energy: -171.168 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2053.044120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.044120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.817513 (E_RNA) where: Base-Base interactions energy: -1468.656 where: short stacking energy: -621.481 Base-Backbone interact. energy: 1.090 local terms energy: -588.251368 where: bonds (distance) C4'-P energy: -105.936 bonds (distance) P-C4' energy: -113.869 flat angles C4'-P-C4' energy: -128.240 flat angles P-C4'-P energy: -78.904 tors. eta vs tors. theta energy: -161.302 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1977.626443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.626443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.995092 (E_RNA) where: Base-Base interactions energy: -1426.310 where: short stacking energy: -571.639 Base-Backbone interact. energy: -0.700 local terms energy: -556.985284 where: bonds (distance) C4'-P energy: -98.665 bonds (distance) P-C4' energy: -103.561 flat angles C4'-P-C4' energy: -121.285 flat angles P-C4'-P energy: -75.689 tors. eta vs tors. theta energy: -157.785 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1946.072346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.072346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.147524 (E_RNA) where: Base-Base interactions energy: -1406.014 where: short stacking energy: -589.720 Base-Backbone interact. energy: -3.005 local terms energy: -543.128712 where: bonds (distance) C4'-P energy: -96.994 bonds (distance) P-C4' energy: -98.010 flat angles C4'-P-C4' energy: -128.649 flat angles P-C4'-P energy: -56.322 tors. eta vs tors. theta energy: -163.154 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1881.837407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.837407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.512452 (E_RNA) where: Base-Base interactions energy: -1369.622 where: short stacking energy: -557.522 Base-Backbone interact. energy: -2.594 local terms energy: -513.296731 where: bonds (distance) C4'-P energy: -85.729 bonds (distance) P-C4' energy: -99.228 flat angles C4'-P-C4' energy: -110.610 flat angles P-C4'-P energy: -69.286 tors. eta vs tors. theta energy: -148.444 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1799.871281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.871281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.127963 (E_RNA) where: Base-Base interactions energy: -1295.138 where: short stacking energy: -529.376 Base-Backbone interact. energy: -1.164 local terms energy: -511.825636 where: bonds (distance) C4'-P energy: -94.608 bonds (distance) P-C4' energy: -87.915 flat angles C4'-P-C4' energy: -118.404 flat angles P-C4'-P energy: -73.758 tors. eta vs tors. theta energy: -137.141 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1732.759640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.759640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.451595 (E_RNA) where: Base-Base interactions energy: -1259.568 where: short stacking energy: -530.369 Base-Backbone interact. energy: -3.499 local terms energy: -475.385000 where: bonds (distance) C4'-P energy: -91.908 bonds (distance) P-C4' energy: -102.458 flat angles C4'-P-C4' energy: -88.104 flat angles P-C4'-P energy: -72.354 tors. eta vs tors. theta energy: -120.562 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1595.957945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.957945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.608393 (E_RNA) where: Base-Base interactions energy: -1188.593 where: short stacking energy: -475.126 Base-Backbone interact. energy: -2.595 local terms energy: -418.420513 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -88.280 flat angles C4'-P-C4' energy: -97.511 flat angles P-C4'-P energy: -67.927 tors. eta vs tors. theta energy: -106.889 Dist. restrs. and SS energy: 13.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1498.292912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.292912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.373083 (E_RNA) where: Base-Base interactions energy: -1088.747 where: short stacking energy: -454.673 Base-Backbone interact. energy: 3.156 local terms energy: -426.781269 where: bonds (distance) C4'-P energy: -81.899 bonds (distance) P-C4' energy: -81.586 flat angles C4'-P-C4' energy: -98.737 flat angles P-C4'-P energy: -64.624 tors. eta vs tors. theta energy: -99.936 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: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2191.684686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.684686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.038192 (E_RNA) where: Base-Base interactions energy: -1570.671 where: short stacking energy: -660.998 Base-Backbone interact. energy: -4.308 local terms energy: -619.058862 where: bonds (distance) C4'-P energy: -104.906 bonds (distance) P-C4' energy: -116.658 flat angles C4'-P-C4' energy: -132.454 flat angles P-C4'-P energy: -83.107 tors. eta vs tors. theta energy: -181.934 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2134.151138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.151138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.324495 (E_RNA) where: Base-Base interactions energy: -1552.987 where: short stacking energy: -627.222 Base-Backbone interact. energy: -4.694 local terms energy: -585.643379 where: bonds (distance) C4'-P energy: -88.981 bonds (distance) P-C4' energy: -121.194 flat angles C4'-P-C4' energy: -119.242 flat angles P-C4'-P energy: -87.237 tors. eta vs tors. theta energy: -168.990 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: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2073.786464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.786464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.490418 (E_RNA) where: Base-Base interactions energy: -1492.473 where: short stacking energy: -626.024 Base-Backbone interact. energy: -3.231 local terms energy: -580.786516 where: bonds (distance) C4'-P energy: -101.818 bonds (distance) P-C4' energy: -102.652 flat angles C4'-P-C4' energy: -135.275 flat angles P-C4'-P energy: -71.822 tors. eta vs tors. theta energy: -169.220 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: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1983.898456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.898456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.164548 (E_RNA) where: Base-Base interactions energy: -1452.380 where: short stacking energy: -594.092 Base-Backbone interact. energy: -2.844 local terms energy: -538.940782 where: bonds (distance) C4'-P energy: -85.769 bonds (distance) P-C4' energy: -108.887 flat angles C4'-P-C4' energy: -110.521 flat angles P-C4'-P energy: -76.237 tors. eta vs tors. theta energy: -157.527 Dist. restrs. and SS energy: 10.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1993.264089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.264089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.053360 (E_RNA) where: Base-Base interactions energy: -1443.875 where: short stacking energy: -598.036 Base-Backbone interact. energy: -1.101 local terms energy: -552.077589 where: bonds (distance) C4'-P energy: -95.375 bonds (distance) P-C4' energy: -109.802 flat angles C4'-P-C4' energy: -106.887 flat angles P-C4'-P energy: -77.870 tors. eta vs tors. theta energy: -162.143 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1895.372786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.372786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.157670 (E_RNA) where: Base-Base interactions energy: -1357.544 where: short stacking energy: -561.363 Base-Backbone interact. energy: -2.287 local terms energy: -542.326322 where: bonds (distance) C4'-P energy: -105.863 bonds (distance) P-C4' energy: -106.370 flat angles C4'-P-C4' energy: -115.374 flat angles P-C4'-P energy: -70.795 tors. eta vs tors. theta energy: -143.925 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1843.842453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.842453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.926894 (E_RNA) where: Base-Base interactions energy: -1309.492 where: short stacking energy: -536.809 Base-Backbone interact. energy: 6.311 local terms energy: -544.745728 where: bonds (distance) C4'-P energy: -100.137 bonds (distance) P-C4' energy: -96.350 flat angles C4'-P-C4' energy: -129.487 flat angles P-C4'-P energy: -69.557 tors. eta vs tors. theta energy: -149.215 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: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1764.915161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.915161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.778569 (E_RNA) where: Base-Base interactions energy: -1256.631 where: short stacking energy: -513.584 Base-Backbone interact. energy: 0.532 local terms energy: -514.680235 where: bonds (distance) C4'-P energy: -83.414 bonds (distance) P-C4' energy: -105.395 flat angles C4'-P-C4' energy: -115.639 flat angles P-C4'-P energy: -80.212 tors. eta vs tors. theta energy: -130.020 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1496.811604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.811604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.759138 (E_RNA) where: Base-Base interactions energy: -1086.122 where: short stacking energy: -452.619 Base-Backbone interact. energy: 1.690 local terms energy: -421.326953 where: bonds (distance) C4'-P energy: -71.261 bonds (distance) P-C4' energy: -89.458 flat angles C4'-P-C4' energy: -97.324 flat angles P-C4'-P energy: -63.084 tors. eta vs tors. theta energy: -100.200 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1575.810652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.810652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.844863 (E_RNA) where: Base-Base interactions energy: -1149.205 where: short stacking energy: -460.335 Base-Backbone interact. energy: 3.655 local terms energy: -436.294879 where: bonds (distance) C4'-P energy: -89.887 bonds (distance) P-C4' energy: -73.516 flat angles C4'-P-C4' energy: -103.492 flat angles P-C4'-P energy: -51.527 tors. eta vs tors. theta energy: -117.873 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: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2185.815428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.815428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.462201 (E_RNA) where: Base-Base interactions energy: -1565.884 where: short stacking energy: -662.183 Base-Backbone interact. energy: 0.020 local terms energy: -621.598677 where: bonds (distance) C4'-P energy: -111.701 bonds (distance) P-C4' energy: -116.322 flat angles C4'-P-C4' energy: -135.841 flat angles P-C4'-P energy: -74.053 tors. eta vs tors. theta energy: -183.681 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2132.951389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.951389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.638772 (E_RNA) where: Base-Base interactions energy: -1514.644 where: short stacking energy: -618.861 Base-Backbone interact. energy: -3.531 local terms energy: -621.464086 where: bonds (distance) C4'-P energy: -108.805 bonds (distance) P-C4' energy: -122.804 flat angles C4'-P-C4' energy: -133.127 flat angles P-C4'-P energy: -85.237 tors. eta vs tors. theta energy: -171.491 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: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2088.396852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.396852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.503108 (E_RNA) where: Base-Base interactions energy: -1506.142 where: short stacking energy: -614.371 Base-Backbone interact. energy: -1.610 local terms energy: -584.750201 where: bonds (distance) C4'-P energy: -101.418 bonds (distance) P-C4' energy: -107.516 flat angles C4'-P-C4' energy: -125.641 flat angles P-C4'-P energy: -87.389 tors. eta vs tors. theta energy: -162.786 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2002.469675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.469675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.091658 (E_RNA) where: Base-Base interactions energy: -1449.703 where: short stacking energy: -592.226 Base-Backbone interact. energy: -2.088 local terms energy: -562.300704 where: bonds (distance) C4'-P energy: -97.743 bonds (distance) P-C4' energy: -100.546 flat angles C4'-P-C4' energy: -118.973 flat angles P-C4'-P energy: -85.732 tors. eta vs tors. theta energy: -159.307 Dist. restrs. and SS energy: 11.622 (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: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1977.175835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.175835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.511409 (E_RNA) where: Base-Base interactions energy: -1443.947 where: short stacking energy: -586.628 Base-Backbone interact. energy: -0.999 local terms energy: -536.565002 where: bonds (distance) C4'-P energy: -99.230 bonds (distance) P-C4' energy: -79.941 flat angles C4'-P-C4' energy: -118.194 flat angles P-C4'-P energy: -79.453 tors. eta vs tors. theta energy: -159.746 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1865.782937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.782937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.652694 (E_RNA) where: Base-Base interactions energy: -1334.633 where: short stacking energy: -555.554 Base-Backbone interact. energy: -4.215 local terms energy: -529.805515 where: bonds (distance) C4'-P energy: -73.859 bonds (distance) P-C4' energy: -113.543 flat angles C4'-P-C4' energy: -117.495 flat angles P-C4'-P energy: -75.617 tors. eta vs tors. theta energy: -149.291 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: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1800.651614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.651614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.991732 (E_RNA) where: Base-Base interactions energy: -1326.106 where: short stacking energy: -543.108 Base-Backbone interact. energy: 0.385 local terms energy: -481.270988 where: bonds (distance) C4'-P energy: -95.488 bonds (distance) P-C4' energy: -64.380 flat angles C4'-P-C4' energy: -110.447 flat angles P-C4'-P energy: -67.339 tors. eta vs tors. theta energy: -143.616 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1740.898626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.898626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.522377 (E_RNA) where: Base-Base interactions energy: -1272.893 where: short stacking energy: -508.435 Base-Backbone interact. energy: 2.084 local terms energy: -481.713832 where: bonds (distance) C4'-P energy: -107.459 bonds (distance) P-C4' energy: -82.723 flat angles C4'-P-C4' energy: -98.505 flat angles P-C4'-P energy: -64.818 tors. eta vs tors. theta energy: -128.209 Dist. restrs. and SS energy: 11.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1483.824454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.824454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.966632 (E_RNA) where: Base-Base interactions energy: -1075.928 where: short stacking energy: -449.829 Base-Backbone interact. energy: 5.580 local terms energy: -426.618905 where: bonds (distance) C4'-P energy: -80.557 bonds (distance) P-C4' energy: -83.919 flat angles C4'-P-C4' energy: -106.148 flat angles P-C4'-P energy: -57.568 tors. eta vs tors. theta energy: -98.428 Dist. restrs. and SS energy: 13.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1546.060734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.060734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.825191 (E_RNA) where: Base-Base interactions energy: -1134.592 where: short stacking energy: -448.888 Base-Backbone interact. energy: -3.108 local terms energy: -419.124838 where: bonds (distance) C4'-P energy: -82.997 bonds (distance) P-C4' energy: -84.541 flat angles C4'-P-C4' energy: -102.588 flat angles P-C4'-P energy: -55.535 tors. eta vs tors. theta energy: -93.463 Dist. restrs. and SS energy: 10.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2192.814068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.814068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.266794 (E_RNA) where: Base-Base interactions energy: -1565.696 where: short stacking energy: -673.468 Base-Backbone interact. energy: -0.529 local terms energy: -630.041441 where: bonds (distance) C4'-P energy: -109.841 bonds (distance) P-C4' energy: -111.849 flat angles C4'-P-C4' energy: -131.298 flat angles P-C4'-P energy: -90.712 tors. eta vs tors. theta energy: -186.342 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: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2118.068122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.068122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.042546 (E_RNA) where: Base-Base interactions energy: -1551.275 where: short stacking energy: -653.504 Base-Backbone interact. energy: -0.195 local terms energy: -577.573207 where: bonds (distance) C4'-P energy: -104.875 bonds (distance) P-C4' energy: -97.533 flat angles C4'-P-C4' energy: -118.532 flat angles P-C4'-P energy: -81.510 tors. eta vs tors. theta energy: -175.123 Dist. restrs. and SS energy: 10.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2066.076822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.076822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.496689 (E_RNA) where: Base-Base interactions energy: -1474.298 where: short stacking energy: -642.865 Base-Backbone interact. energy: -0.915 local terms energy: -592.284321 where: bonds (distance) C4'-P energy: -104.270 bonds (distance) P-C4' energy: -97.332 flat angles C4'-P-C4' energy: -135.058 flat angles P-C4'-P energy: -83.276 tors. eta vs tors. theta energy: -172.349 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2023.752689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.752689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.356339 (E_RNA) where: Base-Base interactions energy: -1470.993 where: short stacking energy: -594.405 Base-Backbone interact. energy: -4.212 local terms energy: -554.151922 where: bonds (distance) C4'-P energy: -96.884 bonds (distance) P-C4' energy: -105.547 flat angles C4'-P-C4' energy: -118.904 flat angles P-C4'-P energy: -68.844 tors. eta vs tors. theta energy: -163.974 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: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1992.946992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.946992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.528224 (E_RNA) where: Base-Base interactions energy: -1433.535 where: short stacking energy: -576.212 Base-Backbone interact. energy: -2.449 local terms energy: -562.544596 where: bonds (distance) C4'-P energy: -100.252 bonds (distance) P-C4' energy: -108.091 flat angles C4'-P-C4' energy: -117.619 flat angles P-C4'-P energy: -83.892 tors. eta vs tors. theta energy: -152.691 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1883.602395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.602395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.874721 (E_RNA) where: Base-Base interactions energy: -1374.173 where: short stacking energy: -569.562 Base-Backbone interact. energy: -0.272 local terms energy: -517.429977 where: bonds (distance) C4'-P energy: -84.829 bonds (distance) P-C4' energy: -89.057 flat angles C4'-P-C4' energy: -110.979 flat angles P-C4'-P energy: -81.722 tors. eta vs tors. theta energy: -150.843 Dist. restrs. and SS energy: 8.272 (S_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: -1766.766480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.766480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.957547 (E_RNA) where: Base-Base interactions energy: -1282.151 where: short stacking energy: -532.307 Base-Backbone interact. energy: 3.000 local terms energy: -496.806150 where: bonds (distance) C4'-P energy: -76.568 bonds (distance) P-C4' energy: -93.042 flat angles C4'-P-C4' energy: -119.298 flat angles P-C4'-P energy: -58.265 tors. eta vs tors. theta energy: -149.633 Dist. restrs. and SS energy: 9.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1735.898073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.898073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.382504 (E_RNA) where: Base-Base interactions energy: -1253.694 where: short stacking energy: -489.304 Base-Backbone interact. energy: -3.227 local terms energy: -490.461404 where: bonds (distance) C4'-P energy: -96.869 bonds (distance) P-C4' energy: -101.224 flat angles C4'-P-C4' energy: -101.898 flat angles P-C4'-P energy: -73.624 tors. eta vs tors. theta energy: -116.847 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: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1602.022520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.022520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.936248 (E_RNA) where: Base-Base interactions energy: -1132.165 where: short stacking energy: -430.975 Base-Backbone interact. energy: 2.505 local terms energy: -477.276521 where: bonds (distance) C4'-P energy: -90.277 bonds (distance) P-C4' energy: -96.872 flat angles C4'-P-C4' energy: -115.303 flat angles P-C4'-P energy: -59.482 tors. eta vs tors. theta energy: -115.343 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: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1508.951352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.951352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.774500 (E_RNA) where: Base-Base interactions energy: -1123.441 where: short stacking energy: -455.049 Base-Backbone interact. energy: 2.017 local terms energy: -400.350362 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -90.484 flat angles C4'-P-C4' energy: -100.207 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -109.956 Dist. restrs. and SS energy: 12.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2209.869859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.869859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.132233 (E_RNA) where: Base-Base interactions energy: -1580.940 where: short stacking energy: -656.508 Base-Backbone interact. energy: -0.834 local terms energy: -631.358009 where: bonds (distance) C4'-P energy: -108.567 bonds (distance) P-C4' energy: -116.508 flat angles C4'-P-C4' energy: -132.147 flat angles P-C4'-P energy: -87.306 tors. eta vs tors. theta energy: -186.830 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2141.635922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.635922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.292704 (E_RNA) where: Base-Base interactions energy: -1549.845 where: short stacking energy: -636.950 Base-Backbone interact. energy: -0.176 local terms energy: -599.271670 where: bonds (distance) C4'-P energy: -114.719 bonds (distance) P-C4' energy: -102.578 flat angles C4'-P-C4' energy: -129.468 flat angles P-C4'-P energy: -82.575 tors. eta vs tors. theta energy: -169.932 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2059.646877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.646877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.715231 (E_RNA) where: Base-Base interactions energy: -1457.093 where: short stacking energy: -602.183 Base-Backbone interact. energy: 0.953 local terms energy: -607.575612 where: bonds (distance) C4'-P energy: -101.754 bonds (distance) P-C4' energy: -108.289 flat angles C4'-P-C4' energy: -132.868 flat angles P-C4'-P energy: -81.194 tors. eta vs tors. theta energy: -183.470 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2017.352407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.352407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.396254 (E_RNA) where: Base-Base interactions energy: -1487.964 where: short stacking energy: -602.155 Base-Backbone interact. energy: -1.269 local terms energy: -537.163987 where: bonds (distance) C4'-P energy: -77.991 bonds (distance) P-C4' energy: -102.864 flat angles C4'-P-C4' energy: -126.413 flat angles P-C4'-P energy: -66.685 tors. eta vs tors. theta energy: -163.211 Dist. restrs. and SS energy: 9.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1986.719222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.719222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.938760 (E_RNA) where: Base-Base interactions energy: -1432.172 where: short stacking energy: -580.991 Base-Backbone interact. energy: -0.992 local terms energy: -559.774603 where: bonds (distance) C4'-P energy: -107.002 bonds (distance) P-C4' energy: -100.711 flat angles C4'-P-C4' energy: -129.059 flat angles P-C4'-P energy: -65.399 tors. eta vs tors. theta energy: -157.603 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1894.913632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.913632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.032279 (E_RNA) where: Base-Base interactions energy: -1377.058 where: short stacking energy: -571.693 Base-Backbone interact. energy: -1.330 local terms energy: -520.644122 where: bonds (distance) C4'-P energy: -91.259 bonds (distance) P-C4' energy: -93.155 flat angles C4'-P-C4' energy: -114.261 flat angles P-C4'-P energy: -70.516 tors. eta vs tors. theta energy: -151.453 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1769.974256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.974256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.352690 (E_RNA) where: Base-Base interactions energy: -1263.136 where: short stacking energy: -537.884 Base-Backbone interact. energy: 6.737 local terms energy: -524.952797 where: bonds (distance) C4'-P energy: -92.200 bonds (distance) P-C4' energy: -99.481 flat angles C4'-P-C4' energy: -112.461 flat angles P-C4'-P energy: -81.073 tors. eta vs tors. theta energy: -139.737 Dist. restrs. and SS energy: 11.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1778.847924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.847924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.011352 (E_RNA) where: Base-Base interactions energy: -1314.126 where: short stacking energy: -510.263 Base-Backbone interact. energy: -3.028 local terms energy: -472.856951 where: bonds (distance) C4'-P energy: -89.190 bonds (distance) P-C4' energy: -81.713 flat angles C4'-P-C4' energy: -106.966 flat angles P-C4'-P energy: -66.386 tors. eta vs tors. theta energy: -128.602 Dist. restrs. and SS energy: 11.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1594.384926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.384926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.772806 (E_RNA) where: Base-Base interactions energy: -1183.701 where: short stacking energy: -487.825 Base-Backbone interact. energy: 0.314 local terms energy: -420.385994 where: bonds (distance) C4'-P energy: -81.183 bonds (distance) P-C4' energy: -78.887 flat angles C4'-P-C4' energy: -81.621 flat angles P-C4'-P energy: -57.528 tors. eta vs tors. theta energy: -121.167 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1521.838931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.838931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.289915 (E_RNA) where: Base-Base interactions energy: -1099.509 where: short stacking energy: -440.634 Base-Backbone interact. energy: 0.024 local terms energy: -427.804339 where: bonds (distance) C4'-P energy: -85.070 bonds (distance) P-C4' energy: -100.197 flat angles C4'-P-C4' energy: -95.616 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -102.289 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2204.653487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.653487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.993401 (E_RNA) where: Base-Base interactions energy: -1573.934 where: short stacking energy: -659.229 Base-Backbone interact. energy: -3.196 local terms energy: -630.863606 where: bonds (distance) C4'-P energy: -113.307 bonds (distance) P-C4' energy: -113.263 flat angles C4'-P-C4' energy: -133.091 flat angles P-C4'-P energy: -84.433 tors. eta vs tors. theta energy: -186.769 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2137.381689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.381689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.089939 (E_RNA) where: Base-Base interactions energy: -1547.626 where: short stacking energy: -652.375 Base-Backbone interact. energy: -0.625 local terms energy: -596.838711 where: bonds (distance) C4'-P energy: -101.609 bonds (distance) P-C4' energy: -118.499 flat angles C4'-P-C4' energy: -134.376 flat angles P-C4'-P energy: -77.958 tors. eta vs tors. theta energy: -164.398 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2071.697770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.697770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.632947 (E_RNA) where: Base-Base interactions energy: -1472.144 where: short stacking energy: -620.531 Base-Backbone interact. energy: -2.179 local terms energy: -599.309970 where: bonds (distance) C4'-P energy: -90.466 bonds (distance) P-C4' energy: -116.322 flat angles C4'-P-C4' energy: -129.623 flat angles P-C4'-P energy: -88.314 tors. eta vs tors. theta energy: -174.585 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2024.650604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.650604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.340528 (E_RNA) where: Base-Base interactions energy: -1480.453 where: short stacking energy: -600.886 Base-Backbone interact. energy: -3.119 local terms energy: -547.768134 where: bonds (distance) C4'-P energy: -82.775 bonds (distance) P-C4' energy: -102.266 flat angles C4'-P-C4' energy: -121.702 flat angles P-C4'-P energy: -72.732 tors. eta vs tors. theta energy: -168.292 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1921.877225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.877225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.218098 (E_RNA) where: Base-Base interactions energy: -1375.784 where: short stacking energy: -561.679 Base-Backbone interact. energy: -1.215 local terms energy: -556.218791 where: bonds (distance) C4'-P energy: -93.380 bonds (distance) P-C4' energy: -111.200 flat angles C4'-P-C4' energy: -114.854 flat angles P-C4'-P energy: -83.196 tors. eta vs tors. theta energy: -153.588 Dist. restrs. and SS energy: 11.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1913.443658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.443658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.030273 (E_RNA) where: Base-Base interactions energy: -1399.866 where: short stacking energy: -570.812 Base-Backbone interact. energy: -3.685 local terms energy: -514.478841 where: bonds (distance) C4'-P energy: -92.994 bonds (distance) P-C4' energy: -87.336 flat angles C4'-P-C4' energy: -108.870 flat angles P-C4'-P energy: -69.130 tors. eta vs tors. theta energy: -156.149 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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1768.259918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.259918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.978251 (E_RNA) where: Base-Base interactions energy: -1309.044 where: short stacking energy: -541.085 Base-Backbone interact. energy: 1.134 local terms energy: -465.068424 where: bonds (distance) C4'-P energy: -82.865 bonds (distance) P-C4' energy: -87.863 flat angles C4'-P-C4' energy: -108.592 flat angles P-C4'-P energy: -63.010 tors. eta vs tors. theta energy: -122.738 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1801.499980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.499980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.588204 (E_RNA) where: Base-Base interactions energy: -1303.749 where: short stacking energy: -512.656 Base-Backbone interact. energy: 3.025 local terms energy: -506.865034 where: bonds (distance) C4'-P energy: -86.327 bonds (distance) P-C4' energy: -91.069 flat angles C4'-P-C4' energy: -108.196 flat angles P-C4'-P energy: -78.461 tors. eta vs tors. theta energy: -142.812 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1613.350756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.350756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.702146 (E_RNA) where: Base-Base interactions energy: -1176.056 where: short stacking energy: -471.308 Base-Backbone interact. energy: -2.009 local terms energy: -445.637196 where: bonds (distance) C4'-P energy: -77.533 bonds (distance) P-C4' energy: -93.872 flat angles C4'-P-C4' energy: -102.408 flat angles P-C4'-P energy: -57.430 tors. eta vs tors. theta energy: -114.395 Dist. restrs. and SS energy: 10.351 (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: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1506.778169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.778169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.092818 (E_RNA) where: Base-Base interactions energy: -1112.288 where: short stacking energy: -458.000 Base-Backbone interact. energy: -0.273 local terms energy: -406.532364 where: bonds (distance) C4'-P energy: -63.303 bonds (distance) P-C4' energy: -87.862 flat angles C4'-P-C4' energy: -81.158 flat angles P-C4'-P energy: -67.145 tors. eta vs tors. theta energy: -107.064 Dist. restrs. and SS energy: 12.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2204.069335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.069335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.602209 (E_RNA) where: Base-Base interactions energy: -1556.551 where: short stacking energy: -660.780 Base-Backbone interact. energy: -0.518 local terms energy: -649.532874 where: bonds (distance) C4'-P energy: -112.980 bonds (distance) P-C4' energy: -125.356 flat angles C4'-P-C4' energy: -135.279 flat angles P-C4'-P energy: -86.833 tors. eta vs tors. theta energy: -189.085 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2107.437989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.437989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.296140 (E_RNA) where: Base-Base interactions energy: -1502.508 where: short stacking energy: -606.447 Base-Backbone interact. energy: -0.590 local terms energy: -613.198529 where: bonds (distance) C4'-P energy: -113.259 bonds (distance) P-C4' energy: -110.029 flat angles C4'-P-C4' energy: -132.565 flat angles P-C4'-P energy: -95.514 tors. eta vs tors. theta energy: -161.832 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2108.110454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.110454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.741524 (E_RNA) where: Base-Base interactions energy: -1509.033 where: short stacking energy: -624.075 Base-Backbone interact. energy: -1.650 local terms energy: -601.059208 where: bonds (distance) C4'-P energy: -113.167 bonds (distance) P-C4' energy: -106.402 flat angles C4'-P-C4' energy: -132.969 flat angles P-C4'-P energy: -76.590 tors. eta vs tors. theta energy: -171.931 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2012.127924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.127924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.150606 (E_RNA) where: Base-Base interactions energy: -1472.692 where: short stacking energy: -602.814 Base-Backbone interact. energy: -1.732 local terms energy: -545.726236 where: bonds (distance) C4'-P energy: -82.065 bonds (distance) P-C4' energy: -97.193 flat angles C4'-P-C4' energy: -122.444 flat angles P-C4'-P energy: -78.834 tors. eta vs tors. theta energy: -165.190 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: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1953.737066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.737066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.138319 (E_RNA) where: Base-Base interactions energy: -1410.057 where: short stacking energy: -586.673 Base-Backbone interact. energy: -1.454 local terms energy: -551.627414 where: bonds (distance) C4'-P energy: -103.073 bonds (distance) P-C4' energy: -101.940 flat angles C4'-P-C4' energy: -115.259 flat angles P-C4'-P energy: -72.320 tors. eta vs tors. theta energy: -159.035 Dist. restrs. and SS energy: 9.401 (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: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1895.081566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.081566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.148782 (E_RNA) where: Base-Base interactions energy: -1374.263 where: short stacking energy: -555.381 Base-Backbone interact. energy: 1.068 local terms energy: -529.953446 where: bonds (distance) C4'-P energy: -94.959 bonds (distance) P-C4' energy: -103.858 flat angles C4'-P-C4' energy: -118.745 flat angles P-C4'-P energy: -68.553 tors. eta vs tors. theta energy: -143.839 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1746.262833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.262833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.843303 (E_RNA) where: Base-Base interactions energy: -1258.377 where: short stacking energy: -517.578 Base-Backbone interact. energy: -3.790 local terms energy: -488.675705 where: bonds (distance) C4'-P energy: -114.162 bonds (distance) P-C4' energy: -92.956 flat angles C4'-P-C4' energy: -89.697 flat angles P-C4'-P energy: -60.177 tors. eta vs tors. theta energy: -131.683 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1767.563172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.563172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.591905 (E_RNA) where: Base-Base interactions energy: -1282.079 where: short stacking energy: -529.860 Base-Backbone interact. energy: 1.770 local terms energy: -492.282588 where: bonds (distance) C4'-P energy: -80.396 bonds (distance) P-C4' energy: -102.978 flat angles C4'-P-C4' energy: -115.066 flat angles P-C4'-P energy: -68.440 tors. eta vs tors. theta energy: -125.403 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1621.200813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.200813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.960855 (E_RNA) where: Base-Base interactions energy: -1159.041 where: short stacking energy: -472.701 Base-Backbone interact. energy: -1.570 local terms energy: -470.350401 where: bonds (distance) C4'-P energy: -93.634 bonds (distance) P-C4' energy: -103.663 flat angles C4'-P-C4' energy: -90.838 flat angles P-C4'-P energy: -58.903 tors. eta vs tors. theta energy: -123.313 Dist. restrs. and SS energy: 9.760 (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: 243 Temperature: 1.350000 Total energy: -1502.491484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.491484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.637008 (E_RNA) where: Base-Base interactions energy: -1096.444 where: short stacking energy: -458.458 Base-Backbone interact. energy: -1.392 local terms energy: -418.800191 where: bonds (distance) C4'-P energy: -80.557 bonds (distance) P-C4' energy: -90.285 flat angles C4'-P-C4' energy: -94.648 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -105.507 Dist. restrs. and SS energy: 14.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2200.614612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.614612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.930885 (E_RNA) where: Base-Base interactions energy: -1566.904 where: short stacking energy: -657.455 Base-Backbone interact. energy: -3.210 local terms energy: -632.816315 where: bonds (distance) C4'-P energy: -111.630 bonds (distance) P-C4' energy: -113.991 flat angles C4'-P-C4' energy: -134.493 flat angles P-C4'-P energy: -86.803 tors. eta vs tors. theta energy: -185.900 Dist. restrs. and SS energy: 2.316 (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: 244 Temperature: 0.950000 Total energy: -2129.048061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.048061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.940151 (E_RNA) where: Base-Base interactions energy: -1545.003 where: short stacking energy: -652.076 Base-Backbone interact. energy: -0.141 local terms energy: -592.795760 where: bonds (distance) C4'-P energy: -107.481 bonds (distance) P-C4' energy: -105.771 flat angles C4'-P-C4' energy: -119.864 flat angles P-C4'-P energy: -88.976 tors. eta vs tors. theta energy: -170.704 Dist. restrs. and SS energy: 8.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2088.428121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.428121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.676643 (E_RNA) where: Base-Base interactions energy: -1491.377 where: short stacking energy: -640.010 Base-Backbone interact. energy: -1.515 local terms energy: -602.785318 where: bonds (distance) C4'-P energy: -99.319 bonds (distance) P-C4' energy: -112.975 flat angles C4'-P-C4' energy: -124.686 flat angles P-C4'-P energy: -88.164 tors. eta vs tors. theta energy: -177.642 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1979.731598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.731598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.186312 (E_RNA) where: Base-Base interactions energy: -1440.329 where: short stacking energy: -598.616 Base-Backbone interact. energy: -2.568 local terms energy: -544.290247 where: bonds (distance) C4'-P energy: -96.189 bonds (distance) P-C4' energy: -98.347 flat angles C4'-P-C4' energy: -110.283 flat angles P-C4'-P energy: -76.728 tors. eta vs tors. theta energy: -162.743 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1953.339168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.339168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.985383 (E_RNA) where: Base-Base interactions energy: -1377.316 where: short stacking energy: -567.642 Base-Backbone interact. energy: 1.938 local terms energy: -580.607146 where: bonds (distance) C4'-P energy: -103.002 bonds (distance) P-C4' energy: -110.801 flat angles C4'-P-C4' energy: -125.029 flat angles P-C4'-P energy: -78.272 tors. eta vs tors. theta energy: -163.504 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1901.628256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.628256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.999150 (E_RNA) where: Base-Base interactions energy: -1365.912 where: short stacking energy: -562.370 Base-Backbone interact. energy: -1.997 local terms energy: -539.090084 where: bonds (distance) C4'-P energy: -96.000 bonds (distance) P-C4' energy: -96.226 flat angles C4'-P-C4' energy: -113.260 flat angles P-C4'-P energy: -84.294 tors. eta vs tors. theta energy: -149.309 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: 244 Temperature: 1.200000 Total energy: -1824.674449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.674449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.117415 (E_RNA) where: Base-Base interactions energy: -1317.293 where: short stacking energy: -535.747 Base-Backbone interact. energy: -4.537 local terms energy: -508.287539 where: bonds (distance) C4'-P energy: -86.768 bonds (distance) P-C4' energy: -109.509 flat angles C4'-P-C4' energy: -108.374 flat angles P-C4'-P energy: -67.434 tors. eta vs tors. theta energy: -136.203 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: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1710.569342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.569342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.687843 (E_RNA) where: Base-Base interactions energy: -1223.144 where: short stacking energy: -497.538 Base-Backbone interact. energy: -0.524 local terms energy: -492.020697 where: bonds (distance) C4'-P energy: -102.172 bonds (distance) P-C4' energy: -83.453 flat angles C4'-P-C4' energy: -112.056 flat angles P-C4'-P energy: -64.611 tors. eta vs tors. theta energy: -129.728 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1596.954188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.954188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.886363 (E_RNA) where: Base-Base interactions energy: -1163.946 where: short stacking energy: -485.617 Base-Backbone interact. energy: -0.245 local terms energy: -440.695504 where: bonds (distance) C4'-P energy: -90.666 bonds (distance) P-C4' energy: -70.450 flat angles C4'-P-C4' energy: -99.323 flat angles P-C4'-P energy: -54.476 tors. eta vs tors. theta energy: -125.780 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1503.914781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.914781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.464214 (E_RNA) where: Base-Base interactions energy: -1089.768 where: short stacking energy: -449.293 Base-Backbone interact. energy: 1.105 local terms energy: -429.801319 where: bonds (distance) C4'-P energy: -90.154 bonds (distance) P-C4' energy: -90.964 flat angles C4'-P-C4' energy: -107.838 flat angles P-C4'-P energy: -47.344 tors. eta vs tors. theta energy: -93.501 Dist. restrs. and SS energy: 14.549 (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: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2205.067051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.067051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.918773 (E_RNA) where: Base-Base interactions energy: -1580.337 where: short stacking energy: -663.628 Base-Backbone interact. energy: -3.187 local terms energy: -624.395085 where: bonds (distance) C4'-P energy: -117.641 bonds (distance) P-C4' energy: -113.928 flat angles C4'-P-C4' energy: -121.049 flat angles P-C4'-P energy: -89.520 tors. eta vs tors. theta energy: -182.257 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2158.999263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.999263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.782279 (E_RNA) where: Base-Base interactions energy: -1538.564 where: short stacking energy: -623.657 Base-Backbone interact. energy: 2.406 local terms energy: -629.624675 where: bonds (distance) C4'-P energy: -125.804 bonds (distance) P-C4' energy: -109.021 flat angles C4'-P-C4' energy: -126.482 flat angles P-C4'-P energy: -89.582 tors. eta vs tors. theta energy: -178.735 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2105.917620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.917620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.047880 (E_RNA) where: Base-Base interactions energy: -1519.340 where: short stacking energy: -656.966 Base-Backbone interact. energy: -1.553 local terms energy: -592.155738 where: bonds (distance) C4'-P energy: -104.354 bonds (distance) P-C4' energy: -103.247 flat angles C4'-P-C4' energy: -124.832 flat angles P-C4'-P energy: -80.194 tors. eta vs tors. theta energy: -179.529 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1976.835140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.835140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.460413 (E_RNA) where: Base-Base interactions energy: -1417.220 where: short stacking energy: -591.573 Base-Backbone interact. energy: -1.949 local terms energy: -561.291507 where: bonds (distance) C4'-P energy: -112.174 bonds (distance) P-C4' energy: -108.634 flat angles C4'-P-C4' energy: -122.106 flat angles P-C4'-P energy: -62.826 tors. eta vs tors. theta energy: -155.552 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1945.922780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.922780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.230902 (E_RNA) where: Base-Base interactions energy: -1419.336 where: short stacking energy: -607.236 Base-Backbone interact. energy: -2.191 local terms energy: -529.703371 where: bonds (distance) C4'-P energy: -89.962 bonds (distance) P-C4' energy: -92.577 flat angles C4'-P-C4' energy: -124.679 flat angles P-C4'-P energy: -61.422 tors. eta vs tors. theta energy: -161.064 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: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1910.535315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.535315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.591292 (E_RNA) where: Base-Base interactions energy: -1383.828 where: short stacking energy: -549.719 Base-Backbone interact. energy: -2.023 local terms energy: -528.740423 where: bonds (distance) C4'-P energy: -102.687 bonds (distance) P-C4' energy: -100.702 flat angles C4'-P-C4' energy: -124.304 flat angles P-C4'-P energy: -64.936 tors. eta vs tors. theta energy: -136.112 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1792.556690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.556690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.435775 (E_RNA) where: Base-Base interactions energy: -1331.931 where: short stacking energy: -520.375 Base-Backbone interact. energy: -1.735 local terms energy: -463.769620 where: bonds (distance) C4'-P energy: -71.210 bonds (distance) P-C4' energy: -104.835 flat angles C4'-P-C4' energy: -114.936 flat angles P-C4'-P energy: -58.747 tors. eta vs tors. theta energy: -114.041 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: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1642.993114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.993114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.752484 (E_RNA) where: Base-Base interactions energy: -1148.536 where: short stacking energy: -500.488 Base-Backbone interact. energy: -4.326 local terms energy: -495.890389 where: bonds (distance) C4'-P energy: -99.630 bonds (distance) P-C4' energy: -103.358 flat angles C4'-P-C4' energy: -112.712 flat angles P-C4'-P energy: -64.156 tors. eta vs tors. theta energy: -116.036 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: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1650.792358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.792358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.589332 (E_RNA) where: Base-Base interactions energy: -1197.461 where: short stacking energy: -500.976 Base-Backbone interact. energy: 0.731 local terms energy: -461.859408 where: bonds (distance) C4'-P energy: -99.638 bonds (distance) P-C4' energy: -81.892 flat angles C4'-P-C4' energy: -100.704 flat angles P-C4'-P energy: -67.831 tors. eta vs tors. theta energy: -111.795 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1501.835612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.835612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.446816 (E_RNA) where: Base-Base interactions energy: -1077.874 where: short stacking energy: -411.737 Base-Backbone interact. energy: -0.625 local terms energy: -443.947829 where: bonds (distance) C4'-P energy: -87.694 bonds (distance) P-C4' energy: -93.409 flat angles C4'-P-C4' energy: -113.154 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -98.552 Dist. restrs. and SS energy: 20.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2206.723224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.723224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.762356 (E_RNA) where: Base-Base interactions energy: -1573.837 where: short stacking energy: -667.267 Base-Backbone interact. energy: -4.867 local terms energy: -631.058924 where: bonds (distance) C4'-P energy: -107.912 bonds (distance) P-C4' energy: -116.048 flat angles C4'-P-C4' energy: -127.737 flat angles P-C4'-P energy: -99.566 tors. eta vs tors. theta energy: -179.795 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2137.213455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.213455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.180954 (E_RNA) where: Base-Base interactions energy: -1532.587 where: short stacking energy: -625.011 Base-Backbone interact. energy: 0.269 local terms energy: -614.863713 where: bonds (distance) C4'-P energy: -110.772 bonds (distance) P-C4' energy: -121.446 flat angles C4'-P-C4' energy: -124.446 flat angles P-C4'-P energy: -86.280 tors. eta vs tors. theta energy: -171.920 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: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2063.511892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.511892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.168371 (E_RNA) where: Base-Base interactions energy: -1486.622 where: short stacking energy: -608.997 Base-Backbone interact. energy: -0.720 local terms energy: -580.826713 where: bonds (distance) C4'-P energy: -92.153 bonds (distance) P-C4' energy: -120.379 flat angles C4'-P-C4' energy: -120.004 flat angles P-C4'-P energy: -82.488 tors. eta vs tors. theta energy: -165.803 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1964.456592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.456592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.456625 (E_RNA) where: Base-Base interactions energy: -1418.870 where: short stacking energy: -579.576 Base-Backbone interact. energy: -2.242 local terms energy: -546.343773 where: bonds (distance) C4'-P energy: -93.985 bonds (distance) P-C4' energy: -102.645 flat angles C4'-P-C4' energy: -117.434 flat angles P-C4'-P energy: -79.331 tors. eta vs tors. theta energy: -152.949 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1929.209902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.209902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.288174 (E_RNA) where: Base-Base interactions energy: -1412.616 where: short stacking energy: -578.859 Base-Backbone interact. energy: 0.299 local terms energy: -524.970780 where: bonds (distance) C4'-P energy: -88.150 bonds (distance) P-C4' energy: -92.649 flat angles C4'-P-C4' energy: -116.086 flat angles P-C4'-P energy: -77.362 tors. eta vs tors. theta energy: -150.724 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1919.343842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.343842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.045433 (E_RNA) where: Base-Base interactions energy: -1395.310 where: short stacking energy: -564.459 Base-Backbone interact. energy: -0.854 local terms energy: -526.880635 where: bonds (distance) C4'-P energy: -85.749 bonds (distance) P-C4' energy: -108.014 flat angles C4'-P-C4' energy: -116.574 flat angles P-C4'-P energy: -68.872 tors. eta vs tors. theta energy: -147.671 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1806.269789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.269789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.091809 (E_RNA) where: Base-Base interactions energy: -1305.203 where: short stacking energy: -525.114 Base-Backbone interact. energy: -5.810 local terms energy: -502.078380 where: bonds (distance) C4'-P energy: -78.376 bonds (distance) P-C4' energy: -101.331 flat angles C4'-P-C4' energy: -108.943 flat angles P-C4'-P energy: -78.899 tors. eta vs tors. theta energy: -134.530 Dist. restrs. and SS energy: 6.822 (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: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1644.811826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.811826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.492680 (E_RNA) where: Base-Base interactions energy: -1181.760 where: short stacking energy: -512.154 Base-Backbone interact. energy: -3.831 local terms energy: -464.901200 where: bonds (distance) C4'-P energy: -92.359 bonds (distance) P-C4' energy: -77.340 flat angles C4'-P-C4' energy: -102.024 flat angles P-C4'-P energy: -56.707 tors. eta vs tors. theta energy: -136.472 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1619.400112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.400112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.099184 (E_RNA) where: Base-Base interactions energy: -1188.012 where: short stacking energy: -491.274 Base-Backbone interact. energy: -0.542 local terms energy: -438.545026 where: bonds (distance) C4'-P energy: -83.368 bonds (distance) P-C4' energy: -82.094 flat angles C4'-P-C4' energy: -101.642 flat angles P-C4'-P energy: -58.892 tors. eta vs tors. theta energy: -112.548 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: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1530.024796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.024796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.591078 (E_RNA) where: Base-Base interactions energy: -1107.817 where: short stacking energy: -452.154 Base-Backbone interact. energy: -0.395 local terms energy: -435.378617 where: bonds (distance) C4'-P energy: -67.416 bonds (distance) P-C4' energy: -87.593 flat angles C4'-P-C4' energy: -104.014 flat angles P-C4'-P energy: -67.259 tors. eta vs tors. theta energy: -109.096 Dist. restrs. and SS energy: 13.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2246.012583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.012583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.618037 (E_RNA) where: Base-Base interactions energy: -1606.852 where: short stacking energy: -674.511 Base-Backbone interact. energy: -2.235 local terms energy: -641.530993 where: bonds (distance) C4'-P energy: -122.736 bonds (distance) P-C4' energy: -120.021 flat angles C4'-P-C4' energy: -133.281 flat angles P-C4'-P energy: -84.531 tors. eta vs tors. theta energy: -180.963 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2129.550675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.550675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.714084 (E_RNA) where: Base-Base interactions energy: -1527.504 where: short stacking energy: -641.379 Base-Backbone interact. energy: -1.101 local terms energy: -610.108365 where: bonds (distance) C4'-P energy: -108.604 bonds (distance) P-C4' energy: -121.382 flat angles C4'-P-C4' energy: -120.747 flat angles P-C4'-P energy: -79.459 tors. eta vs tors. theta energy: -179.916 Dist. restrs. and SS energy: 9.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2074.923935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.923935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.802919 (E_RNA) where: Base-Base interactions energy: -1480.719 where: short stacking energy: -586.757 Base-Backbone interact. energy: -4.830 local terms energy: -594.253661 where: bonds (distance) C4'-P energy: -113.668 bonds (distance) P-C4' energy: -113.380 flat angles C4'-P-C4' energy: -129.743 flat angles P-C4'-P energy: -77.127 tors. eta vs tors. theta energy: -160.335 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: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1990.543013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.543013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.989811 (E_RNA) where: Base-Base interactions energy: -1440.732 where: short stacking energy: -573.491 Base-Backbone interact. energy: -2.464 local terms energy: -555.793342 where: bonds (distance) C4'-P energy: -103.233 bonds (distance) P-C4' energy: -97.730 flat angles C4'-P-C4' energy: -118.130 flat angles P-C4'-P energy: -76.640 tors. eta vs tors. theta energy: -160.059 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1921.958758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.958758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.041634 (E_RNA) where: Base-Base interactions energy: -1400.911 where: short stacking energy: -591.826 Base-Backbone interact. energy: 0.544 local terms energy: -527.674569 where: bonds (distance) C4'-P energy: -76.422 bonds (distance) P-C4' energy: -104.565 flat angles C4'-P-C4' energy: -112.220 flat angles P-C4'-P energy: -78.263 tors. eta vs tors. theta energy: -156.205 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1890.394057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.394057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.243565 (E_RNA) where: Base-Base interactions energy: -1360.508 where: short stacking energy: -566.436 Base-Backbone interact. energy: -2.325 local terms energy: -531.410180 where: bonds (distance) C4'-P energy: -96.440 bonds (distance) P-C4' energy: -86.746 flat angles C4'-P-C4' energy: -112.132 flat angles P-C4'-P energy: -81.718 tors. eta vs tors. theta energy: -154.373 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1842.074397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.074397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.971018 (E_RNA) where: Base-Base interactions energy: -1335.259 where: short stacking energy: -517.036 Base-Backbone interact. energy: 0.015 local terms energy: -513.726862 where: bonds (distance) C4'-P energy: -98.832 bonds (distance) P-C4' energy: -110.703 flat angles C4'-P-C4' energy: -106.131 flat angles P-C4'-P energy: -71.481 tors. eta vs tors. theta energy: -126.580 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1705.258092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.258092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.861630 (E_RNA) where: Base-Base interactions energy: -1245.596 where: short stacking energy: -499.273 Base-Backbone interact. energy: -0.099 local terms energy: -466.166274 where: bonds (distance) C4'-P energy: -82.154 bonds (distance) P-C4' energy: -102.789 flat angles C4'-P-C4' energy: -109.126 flat angles P-C4'-P energy: -57.082 tors. eta vs tors. theta energy: -115.016 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1560.641252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.641252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.669765 (E_RNA) where: Base-Base interactions energy: -1117.255 where: short stacking energy: -468.674 Base-Backbone interact. energy: 0.046 local terms energy: -454.460568 where: bonds (distance) C4'-P energy: -91.098 bonds (distance) P-C4' energy: -98.658 flat angles C4'-P-C4' energy: -87.893 flat angles P-C4'-P energy: -65.008 tors. eta vs tors. theta energy: -111.803 Dist. restrs. and SS energy: 11.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1485.234667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.234667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.485177 (E_RNA) where: Base-Base interactions energy: -1081.336 where: short stacking energy: -441.587 Base-Backbone interact. energy: -0.579 local terms energy: -418.570735 where: bonds (distance) C4'-P energy: -82.373 bonds (distance) P-C4' energy: -81.591 flat angles C4'-P-C4' energy: -97.245 flat angles P-C4'-P energy: -53.845 tors. eta vs tors. theta energy: -103.517 Dist. restrs. and SS energy: 15.251 (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: 248 Temperature: 0.900000 Total energy: -2214.208762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.208762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.432484 (E_RNA) where: Base-Base interactions energy: -1572.292 where: short stacking energy: -662.595 Base-Backbone interact. energy: -2.934 local terms energy: -642.206944 where: bonds (distance) C4'-P energy: -108.222 bonds (distance) P-C4' energy: -120.306 flat angles C4'-P-C4' energy: -137.316 flat angles P-C4'-P energy: -100.341 tors. eta vs tors. theta energy: -176.021 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2139.388483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.388483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.791560 (E_RNA) where: Base-Base interactions energy: -1546.423 where: short stacking energy: -647.805 Base-Backbone interact. energy: -2.314 local terms energy: -601.054700 where: bonds (distance) C4'-P energy: -103.290 bonds (distance) P-C4' energy: -105.877 flat angles C4'-P-C4' energy: -135.304 flat angles P-C4'-P energy: -84.604 tors. eta vs tors. theta energy: -171.981 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2068.031474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.031474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.431052 (E_RNA) where: Base-Base interactions energy: -1487.127 where: short stacking energy: -641.610 Base-Backbone interact. energy: -0.766 local terms energy: -583.538381 where: bonds (distance) C4'-P energy: -92.273 bonds (distance) P-C4' energy: -111.795 flat angles C4'-P-C4' energy: -121.143 flat angles P-C4'-P energy: -82.362 tors. eta vs tors. theta energy: -175.964 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2007.021148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.021148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.512139 (E_RNA) where: Base-Base interactions energy: -1425.711 where: short stacking energy: -607.012 Base-Backbone interact. energy: -3.658 local terms energy: -581.142615 where: bonds (distance) C4'-P energy: -103.961 bonds (distance) P-C4' energy: -108.173 flat angles C4'-P-C4' energy: -120.278 flat angles P-C4'-P energy: -82.725 tors. eta vs tors. theta energy: -166.007 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1940.851689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.851689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.120703 (E_RNA) where: Base-Base interactions energy: -1411.353 where: short stacking energy: -583.014 Base-Backbone interact. energy: -2.726 local terms energy: -531.042190 where: bonds (distance) C4'-P energy: -85.890 bonds (distance) P-C4' energy: -104.375 flat angles C4'-P-C4' energy: -109.982 flat angles P-C4'-P energy: -68.352 tors. eta vs tors. theta energy: -162.443 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1870.410505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.410505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.456521 (E_RNA) where: Base-Base interactions energy: -1356.091 where: short stacking energy: -545.984 Base-Backbone interact. energy: -1.242 local terms energy: -519.123110 where: bonds (distance) C4'-P energy: -88.742 bonds (distance) P-C4' energy: -101.999 flat angles C4'-P-C4' energy: -108.268 flat angles P-C4'-P energy: -71.452 tors. eta vs tors. theta energy: -148.662 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1820.860570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.860570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.607997 (E_RNA) where: Base-Base interactions energy: -1323.046 where: short stacking energy: -538.051 Base-Backbone interact. energy: -4.701 local terms energy: -499.860920 where: bonds (distance) C4'-P energy: -94.653 bonds (distance) P-C4' energy: -92.064 flat angles C4'-P-C4' energy: -101.741 flat angles P-C4'-P energy: -72.459 tors. eta vs tors. theta energy: -138.944 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1689.771303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.771303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.040622 (E_RNA) where: Base-Base interactions energy: -1254.985 where: short stacking energy: -499.195 Base-Backbone interact. energy: 3.753 local terms energy: -442.809024 where: bonds (distance) C4'-P energy: -84.606 bonds (distance) P-C4' energy: -91.360 flat angles C4'-P-C4' energy: -86.161 flat angles P-C4'-P energy: -65.185 tors. eta vs tors. theta energy: -115.497 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1550.597045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.597045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.921122 (E_RNA) where: Base-Base interactions energy: -1108.152 where: short stacking energy: -458.967 Base-Backbone interact. energy: -1.433 local terms energy: -456.335810 where: bonds (distance) C4'-P energy: -84.412 bonds (distance) P-C4' energy: -93.389 flat angles C4'-P-C4' energy: -98.290 flat angles P-C4'-P energy: -67.199 tors. eta vs tors. theta energy: -113.045 Dist. restrs. and SS energy: 15.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1486.613110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.613110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.859342 (E_RNA) where: Base-Base interactions energy: -1091.478 where: short stacking energy: -446.475 Base-Backbone interact. energy: 2.659 local terms energy: -407.040125 where: bonds (distance) C4'-P energy: -85.483 bonds (distance) P-C4' energy: -71.522 flat angles C4'-P-C4' energy: -104.569 flat angles P-C4'-P energy: -54.818 tors. eta vs tors. theta energy: -90.648 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2200.133033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.133033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.829054 (E_RNA) where: Base-Base interactions energy: -1583.481 where: short stacking energy: -650.961 Base-Backbone interact. energy: -0.665 local terms energy: -619.682495 where: bonds (distance) C4'-P energy: -113.222 bonds (distance) P-C4' energy: -107.739 flat angles C4'-P-C4' energy: -133.870 flat angles P-C4'-P energy: -89.772 tors. eta vs tors. theta energy: -175.079 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2138.546862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.546862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.505673 (E_RNA) where: Base-Base interactions energy: -1543.919 where: short stacking energy: -633.609 Base-Backbone interact. energy: -1.967 local terms energy: -600.620253 where: bonds (distance) C4'-P energy: -110.155 bonds (distance) P-C4' energy: -98.048 flat angles C4'-P-C4' energy: -132.007 flat angles P-C4'-P energy: -82.875 tors. eta vs tors. theta energy: -177.536 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2111.062429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.062429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.075220 (E_RNA) where: Base-Base interactions energy: -1526.068 where: short stacking energy: -643.098 Base-Backbone interact. energy: -2.266 local terms energy: -586.741513 where: bonds (distance) C4'-P energy: -95.437 bonds (distance) P-C4' energy: -114.442 flat angles C4'-P-C4' energy: -117.110 flat angles P-C4'-P energy: -81.475 tors. eta vs tors. theta energy: -178.278 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: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1988.485694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.485694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.007196 (E_RNA) where: Base-Base interactions energy: -1454.435 where: short stacking energy: -587.530 Base-Backbone interact. energy: -3.403 local terms energy: -536.168600 where: bonds (distance) C4'-P energy: -90.943 bonds (distance) P-C4' energy: -104.948 flat angles C4'-P-C4' energy: -113.550 flat angles P-C4'-P energy: -73.363 tors. eta vs tors. theta energy: -153.365 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1954.956530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.956530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.234180 (E_RNA) where: Base-Base interactions energy: -1422.465 where: short stacking energy: -579.804 Base-Backbone interact. energy: -0.300 local terms energy: -538.468848 where: bonds (distance) C4'-P energy: -106.387 bonds (distance) P-C4' energy: -91.876 flat angles C4'-P-C4' energy: -113.555 flat angles P-C4'-P energy: -85.218 tors. eta vs tors. theta energy: -141.433 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1899.116143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.116143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.698630 (E_RNA) where: Base-Base interactions energy: -1383.498 where: short stacking energy: -571.386 Base-Backbone interact. energy: -1.450 local terms energy: -518.750366 where: bonds (distance) C4'-P energy: -79.992 bonds (distance) P-C4' energy: -102.906 flat angles C4'-P-C4' energy: -107.513 flat angles P-C4'-P energy: -79.931 tors. eta vs tors. theta energy: -148.409 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: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1774.349582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.349582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.469861 (E_RNA) where: Base-Base interactions energy: -1295.092 where: short stacking energy: -535.736 Base-Backbone interact. energy: -1.640 local terms energy: -483.738493 where: bonds (distance) C4'-P energy: -89.426 bonds (distance) P-C4' energy: -85.024 flat angles C4'-P-C4' energy: -104.850 flat angles P-C4'-P energy: -72.432 tors. eta vs tors. theta energy: -132.006 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: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1682.389008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.389008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.001372 (E_RNA) where: Base-Base interactions energy: -1222.424 where: short stacking energy: -492.963 Base-Backbone interact. energy: 4.116 local terms energy: -471.692485 where: bonds (distance) C4'-P energy: -70.728 bonds (distance) P-C4' energy: -89.558 flat angles C4'-P-C4' energy: -117.259 flat angles P-C4'-P energy: -71.555 tors. eta vs tors. theta energy: -122.593 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1520.854198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.854198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.847896 (E_RNA) where: Base-Base interactions energy: -1082.217 where: short stacking energy: -454.640 Base-Backbone interact. energy: -0.424 local terms energy: -453.206659 where: bonds (distance) C4'-P energy: -66.873 bonds (distance) P-C4' energy: -102.814 flat angles C4'-P-C4' energy: -99.651 flat angles P-C4'-P energy: -69.531 tors. eta vs tors. theta energy: -114.337 Dist. restrs. and SS energy: 14.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1506.022673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.022673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.535406 (E_RNA) where: Base-Base interactions energy: -1102.148 where: short stacking energy: -447.053 Base-Backbone interact. energy: -4.539 local terms energy: -409.848084 where: bonds (distance) C4'-P energy: -81.122 bonds (distance) P-C4' energy: -70.609 flat angles C4'-P-C4' energy: -91.074 flat angles P-C4'-P energy: -71.136 tors. eta vs tors. theta energy: -95.906 Dist. restrs. and SS energy: 10.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2194.934354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.934354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.567528 (E_RNA) where: Base-Base interactions energy: -1556.604 where: short stacking energy: -653.455 Base-Backbone interact. energy: 1.455 local terms energy: -645.418648 where: bonds (distance) C4'-P energy: -113.158 bonds (distance) P-C4' energy: -118.861 flat angles C4'-P-C4' energy: -131.605 flat angles P-C4'-P energy: -101.384 tors. eta vs tors. theta energy: -180.411 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2119.119034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.119034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.143708 (E_RNA) where: Base-Base interactions energy: -1561.644 where: short stacking energy: -649.512 Base-Backbone interact. energy: 5.800 local terms energy: -570.299449 where: bonds (distance) C4'-P energy: -105.721 bonds (distance) P-C4' energy: -97.735 flat angles C4'-P-C4' energy: -122.905 flat angles P-C4'-P energy: -81.218 tors. eta vs tors. theta energy: -162.721 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2085.112160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.112160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.904964 (E_RNA) where: Base-Base interactions energy: -1502.644 where: short stacking energy: -623.366 Base-Backbone interact. energy: -1.546 local terms energy: -586.715141 where: bonds (distance) C4'-P energy: -104.544 bonds (distance) P-C4' energy: -112.236 flat angles C4'-P-C4' energy: -119.020 flat angles P-C4'-P energy: -85.189 tors. eta vs tors. theta energy: -165.725 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1997.034638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.034638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.073507 (E_RNA) where: Base-Base interactions energy: -1413.617 where: short stacking energy: -596.061 Base-Backbone interact. energy: -2.620 local terms energy: -584.836767 where: bonds (distance) C4'-P energy: -120.199 bonds (distance) P-C4' energy: -92.327 flat angles C4'-P-C4' energy: -135.552 flat angles P-C4'-P energy: -86.970 tors. eta vs tors. theta energy: -149.788 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1971.258146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.258146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.119426 (E_RNA) where: Base-Base interactions energy: -1426.357 where: short stacking energy: -594.868 Base-Backbone interact. energy: -2.571 local terms energy: -553.191538 where: bonds (distance) C4'-P energy: -91.811 bonds (distance) P-C4' energy: -104.300 flat angles C4'-P-C4' energy: -122.286 flat angles P-C4'-P energy: -77.286 tors. eta vs tors. theta energy: -157.508 Dist. restrs. and SS energy: 10.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1894.999276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.999276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.173435 (E_RNA) where: Base-Base interactions energy: -1374.201 where: short stacking energy: -562.830 Base-Backbone interact. energy: -1.586 local terms energy: -523.386777 where: bonds (distance) C4'-P energy: -98.005 bonds (distance) P-C4' energy: -90.067 flat angles C4'-P-C4' energy: -110.819 flat angles P-C4'-P energy: -70.555 tors. eta vs tors. theta energy: -153.941 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1782.502413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.502413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.225225 (E_RNA) where: Base-Base interactions energy: -1315.687 where: short stacking energy: -563.748 Base-Backbone interact. energy: 2.434 local terms energy: -474.971955 where: bonds (distance) C4'-P energy: -86.703 bonds (distance) P-C4' energy: -84.115 flat angles C4'-P-C4' energy: -110.110 flat angles P-C4'-P energy: -59.834 tors. eta vs tors. theta energy: -134.210 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1702.874096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.874096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.231065 (E_RNA) where: Base-Base interactions energy: -1237.034 where: short stacking energy: -508.577 Base-Backbone interact. energy: 5.935 local terms energy: -479.132021 where: bonds (distance) C4'-P energy: -87.399 bonds (distance) P-C4' energy: -80.613 flat angles C4'-P-C4' energy: -100.884 flat angles P-C4'-P energy: -79.283 tors. eta vs tors. theta energy: -130.953 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1531.863829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.863829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.139835 (E_RNA) where: Base-Base interactions energy: -1112.710 where: short stacking energy: -467.883 Base-Backbone interact. energy: -0.717 local terms energy: -423.713214 where: bonds (distance) C4'-P energy: -72.622 bonds (distance) P-C4' energy: -99.729 flat angles C4'-P-C4' energy: -105.283 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -105.783 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1554.035718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.035718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.950544 (E_RNA) where: Base-Base interactions energy: -1126.433 where: short stacking energy: -449.835 Base-Backbone interact. energy: -0.844 local terms energy: -436.674115 where: bonds (distance) C4'-P energy: -89.617 bonds (distance) P-C4' energy: -90.466 flat angles C4'-P-C4' energy: -100.187 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -111.110 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2200.832868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.832868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.951413 (E_RNA) where: Base-Base interactions energy: -1580.432 where: short stacking energy: -669.886 Base-Backbone interact. energy: -3.788 local terms energy: -620.731727 where: bonds (distance) C4'-P energy: -119.718 bonds (distance) P-C4' energy: -98.069 flat angles C4'-P-C4' energy: -135.962 flat angles P-C4'-P energy: -87.296 tors. eta vs tors. theta energy: -179.687 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2115.844661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.844661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.416879 (E_RNA) where: Base-Base interactions energy: -1512.632 where: short stacking energy: -630.556 Base-Backbone interact. energy: -2.628 local terms energy: -606.156994 where: bonds (distance) C4'-P energy: -111.900 bonds (distance) P-C4' energy: -117.857 flat angles C4'-P-C4' energy: -125.085 flat angles P-C4'-P energy: -76.458 tors. eta vs tors. theta energy: -174.858 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2068.573596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.573596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.169650 (E_RNA) where: Base-Base interactions energy: -1516.827 where: short stacking energy: -617.422 Base-Backbone interact. energy: -1.022 local terms energy: -559.321010 where: bonds (distance) C4'-P energy: -91.130 bonds (distance) P-C4' energy: -104.636 flat angles C4'-P-C4' energy: -107.736 flat angles P-C4'-P energy: -83.914 tors. eta vs tors. theta energy: -171.904 Dist. restrs. and SS energy: 8.596 (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: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1998.467067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.467067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.272776 (E_RNA) where: Base-Base interactions energy: -1452.075 where: short stacking energy: -598.597 Base-Backbone interact. energy: -2.203 local terms energy: -548.994525 where: bonds (distance) C4'-P energy: -82.796 bonds (distance) P-C4' energy: -94.406 flat angles C4'-P-C4' energy: -123.794 flat angles P-C4'-P energy: -88.566 tors. eta vs tors. theta energy: -159.432 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1962.940667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.940667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.402647 (E_RNA) where: Base-Base interactions energy: -1415.439 where: short stacking energy: -569.139 Base-Backbone interact. energy: -1.340 local terms energy: -549.624157 where: bonds (distance) C4'-P energy: -111.936 bonds (distance) P-C4' energy: -99.016 flat angles C4'-P-C4' energy: -128.814 flat angles P-C4'-P energy: -60.577 tors. eta vs tors. theta energy: -149.280 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1833.300543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.300543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.025695 (E_RNA) where: Base-Base interactions energy: -1322.068 where: short stacking energy: -534.894 Base-Backbone interact. energy: -2.723 local terms energy: -513.235186 where: bonds (distance) C4'-P energy: -101.758 bonds (distance) P-C4' energy: -79.838 flat angles C4'-P-C4' energy: -114.969 flat angles P-C4'-P energy: -78.628 tors. eta vs tors. theta energy: -138.042 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: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1848.569533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.569533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.942775 (E_RNA) where: Base-Base interactions energy: -1337.841 where: short stacking energy: -550.805 Base-Backbone interact. energy: 0.400 local terms energy: -516.501043 where: bonds (distance) C4'-P energy: -101.677 bonds (distance) P-C4' energy: -79.060 flat angles C4'-P-C4' energy: -128.764 flat angles P-C4'-P energy: -69.384 tors. eta vs tors. theta energy: -137.615 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1715.768355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.768355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.214208 (E_RNA) where: Base-Base interactions energy: -1228.849 where: short stacking energy: -509.826 Base-Backbone interact. energy: -0.488 local terms energy: -492.877566 where: bonds (distance) C4'-P energy: -95.929 bonds (distance) P-C4' energy: -89.513 flat angles C4'-P-C4' energy: -96.514 flat angles P-C4'-P energy: -75.212 tors. eta vs tors. theta energy: -135.710 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1523.686496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.686496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.360359 (E_RNA) where: Base-Base interactions energy: -1071.583 where: short stacking energy: -441.803 Base-Backbone interact. energy: 0.071 local terms energy: -456.849206 where: bonds (distance) C4'-P energy: -86.619 bonds (distance) P-C4' energy: -97.979 flat angles C4'-P-C4' energy: -93.811 flat angles P-C4'-P energy: -64.062 tors. eta vs tors. theta energy: -114.378 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: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1549.811068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.811068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.691047 (E_RNA) where: Base-Base interactions energy: -1111.964 where: short stacking energy: -437.165 Base-Backbone interact. energy: 1.455 local terms energy: -451.182085 where: bonds (distance) C4'-P energy: -93.180 bonds (distance) P-C4' energy: -92.972 flat angles C4'-P-C4' energy: -101.041 flat angles P-C4'-P energy: -59.915 tors. eta vs tors. theta energy: -104.074 Dist. restrs. and SS energy: 11.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2189.425512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.425512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.676665 (E_RNA) where: Base-Base interactions energy: -1578.398 where: short stacking energy: -652.414 Base-Backbone interact. energy: -0.494 local terms energy: -617.784807 where: bonds (distance) C4'-P energy: -110.059 bonds (distance) P-C4' energy: -113.123 flat angles C4'-P-C4' energy: -122.261 flat angles P-C4'-P energy: -92.039 tors. eta vs tors. theta energy: -180.304 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2122.548880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.548880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.360725 (E_RNA) where: Base-Base interactions energy: -1530.247 where: short stacking energy: -642.577 Base-Backbone interact. energy: -0.396 local terms energy: -597.717817 where: bonds (distance) C4'-P energy: -106.703 bonds (distance) P-C4' energy: -107.383 flat angles C4'-P-C4' energy: -119.765 flat angles P-C4'-P energy: -85.852 tors. eta vs tors. theta energy: -178.014 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2059.584224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.584224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.271925 (E_RNA) where: Base-Base interactions energy: -1500.096 where: short stacking energy: -591.114 Base-Backbone interact. energy: -2.749 local terms energy: -560.426561 where: bonds (distance) C4'-P energy: -111.564 bonds (distance) P-C4' energy: -93.923 flat angles C4'-P-C4' energy: -123.954 flat angles P-C4'-P energy: -80.632 tors. eta vs tors. theta energy: -150.353 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: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2007.161699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.161699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.476402 (E_RNA) where: Base-Base interactions energy: -1461.510 where: short stacking energy: -593.151 Base-Backbone interact. energy: -2.551 local terms energy: -553.415648 where: bonds (distance) C4'-P energy: -103.350 bonds (distance) P-C4' energy: -91.368 flat angles C4'-P-C4' energy: -117.301 flat angles P-C4'-P energy: -75.824 tors. eta vs tors. theta energy: -165.573 Dist. restrs. and SS energy: 10.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1948.381292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.381292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.515778 (E_RNA) where: Base-Base interactions energy: -1416.213 where: short stacking energy: -575.642 Base-Backbone interact. energy: -1.021 local terms energy: -537.281409 where: bonds (distance) C4'-P energy: -86.532 bonds (distance) P-C4' energy: -102.298 flat angles C4'-P-C4' energy: -121.039 flat angles P-C4'-P energy: -78.058 tors. eta vs tors. theta energy: -149.354 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: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1863.933256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.933256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.048827 (E_RNA) where: Base-Base interactions energy: -1360.839 where: short stacking energy: -569.109 Base-Backbone interact. energy: 0.136 local terms energy: -513.346051 where: bonds (distance) C4'-P energy: -80.232 bonds (distance) P-C4' energy: -96.627 flat angles C4'-P-C4' energy: -107.230 flat angles P-C4'-P energy: -78.358 tors. eta vs tors. theta energy: -150.899 Dist. restrs. and SS energy: 10.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1812.782647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.782647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.514179 (E_RNA) where: Base-Base interactions energy: -1293.046 where: short stacking energy: -514.867 Base-Backbone interact. energy: -2.239 local terms energy: -522.229104 where: bonds (distance) C4'-P energy: -97.991 bonds (distance) P-C4' energy: -97.038 flat angles C4'-P-C4' energy: -115.543 flat angles P-C4'-P energy: -77.707 tors. eta vs tors. theta energy: -133.949 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: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1677.959731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.959731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.488086 (E_RNA) where: Base-Base interactions energy: -1225.613 where: short stacking energy: -492.665 Base-Backbone interact. energy: -0.973 local terms energy: -456.902318 where: bonds (distance) C4'-P energy: -85.939 bonds (distance) P-C4' energy: -88.882 flat angles C4'-P-C4' energy: -110.077 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -118.224 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1576.561036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.561036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.675654 (E_RNA) where: Base-Base interactions energy: -1155.773 where: short stacking energy: -444.403 Base-Backbone interact. energy: 5.547 local terms energy: -437.450341 where: bonds (distance) C4'-P energy: -77.774 bonds (distance) P-C4' energy: -101.112 flat angles C4'-P-C4' energy: -93.382 flat angles P-C4'-P energy: -55.810 tors. eta vs tors. theta energy: -109.372 Dist. restrs. and SS energy: 11.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1512.804806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.804806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.897086 (E_RNA) where: Base-Base interactions energy: -1070.797 where: short stacking energy: -450.130 Base-Backbone interact. energy: 2.806 local terms energy: -457.905834 where: bonds (distance) C4'-P energy: -89.126 bonds (distance) P-C4' energy: -84.308 flat angles C4'-P-C4' energy: -104.332 flat angles P-C4'-P energy: -70.376 tors. eta vs tors. theta energy: -109.764 Dist. restrs. and SS energy: 13.092 (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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2226.743428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.743428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.443664 (E_RNA) where: Base-Base interactions energy: -1592.421 where: short stacking energy: -678.688 Base-Backbone interact. energy: -1.038 local terms energy: -638.984744 where: bonds (distance) C4'-P energy: -111.831 bonds (distance) P-C4' energy: -117.144 flat angles C4'-P-C4' energy: -135.716 flat angles P-C4'-P energy: -87.334 tors. eta vs tors. theta energy: -186.959 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: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2088.486147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.486147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.016542 (E_RNA) where: Base-Base interactions energy: -1487.973 where: short stacking energy: -635.565 Base-Backbone interact. energy: -1.535 local terms energy: -603.508133 where: bonds (distance) C4'-P energy: -102.427 bonds (distance) P-C4' energy: -115.138 flat angles C4'-P-C4' energy: -123.673 flat angles P-C4'-P energy: -79.356 tors. eta vs tors. theta energy: -182.915 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2055.480050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.480050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.211509 (E_RNA) where: Base-Base interactions energy: -1483.604 where: short stacking energy: -619.353 Base-Backbone interact. energy: 1.691 local terms energy: -578.298517 where: bonds (distance) C4'-P energy: -104.570 bonds (distance) P-C4' energy: -113.106 flat angles C4'-P-C4' energy: -113.706 flat angles P-C4'-P energy: -90.414 tors. eta vs tors. theta energy: -156.503 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: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2029.727017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.727017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.078657 (E_RNA) where: Base-Base interactions energy: -1452.394 where: short stacking energy: -599.828 Base-Backbone interact. energy: 0.407 local terms energy: -589.091472 where: bonds (distance) C4'-P energy: -100.900 bonds (distance) P-C4' energy: -113.848 flat angles C4'-P-C4' energy: -122.389 flat angles P-C4'-P energy: -89.201 tors. eta vs tors. theta energy: -162.753 Dist. restrs. and SS energy: 11.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1942.004889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.004889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.056606 (E_RNA) where: Base-Base interactions energy: -1411.975 where: short stacking energy: -572.119 Base-Backbone interact. energy: 0.852 local terms energy: -536.933452 where: bonds (distance) C4'-P energy: -79.697 bonds (distance) P-C4' energy: -115.326 flat angles C4'-P-C4' energy: -119.316 flat angles P-C4'-P energy: -76.336 tors. eta vs tors. theta energy: -146.258 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: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1912.601837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.601837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.367530 (E_RNA) where: Base-Base interactions energy: -1375.112 where: short stacking energy: -578.331 Base-Backbone interact. energy: 3.620 local terms energy: -544.875671 where: bonds (distance) C4'-P energy: -104.034 bonds (distance) P-C4' energy: -97.969 flat angles C4'-P-C4' energy: -112.116 flat angles P-C4'-P energy: -68.990 tors. eta vs tors. theta energy: -161.766 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1813.327898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.327898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.916124 (E_RNA) where: Base-Base interactions energy: -1328.340 where: short stacking energy: -550.840 Base-Backbone interact. energy: -3.326 local terms energy: -486.250462 where: bonds (distance) C4'-P energy: -82.107 bonds (distance) P-C4' energy: -87.004 flat angles C4'-P-C4' energy: -110.214 flat angles P-C4'-P energy: -73.231 tors. eta vs tors. theta energy: -133.694 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1727.395574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.395574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.011302 (E_RNA) where: Base-Base interactions energy: -1246.788 where: short stacking energy: -513.833 Base-Backbone interact. energy: -1.494 local terms energy: -483.729733 where: bonds (distance) C4'-P energy: -110.635 bonds (distance) P-C4' energy: -90.964 flat angles C4'-P-C4' energy: -108.176 flat angles P-C4'-P energy: -52.106 tors. eta vs tors. theta energy: -121.850 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: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1553.417123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.417123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.059504 (E_RNA) where: Base-Base interactions energy: -1103.727 where: short stacking energy: -449.549 Base-Backbone interact. energy: 1.444 local terms energy: -462.776779 where: bonds (distance) C4'-P energy: -93.198 bonds (distance) P-C4' energy: -100.955 flat angles C4'-P-C4' energy: -106.160 flat angles P-C4'-P energy: -54.930 tors. eta vs tors. theta energy: -107.535 Dist. restrs. and SS energy: 11.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1467.760262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.760262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.255658 (E_RNA) where: Base-Base interactions energy: -1050.090 where: short stacking energy: -451.789 Base-Backbone interact. energy: -2.663 local terms energy: -429.501933 where: bonds (distance) C4'-P energy: -83.011 bonds (distance) P-C4' energy: -100.132 flat angles C4'-P-C4' energy: -82.047 flat angles P-C4'-P energy: -62.854 tors. eta vs tors. theta energy: -101.458 Dist. restrs. and SS energy: 14.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2187.386461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.386461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.322348 (E_RNA) where: Base-Base interactions energy: -1580.399 where: short stacking energy: -670.076 Base-Backbone interact. energy: -2.456 local terms energy: -609.467303 where: bonds (distance) C4'-P energy: -91.792 bonds (distance) P-C4' energy: -117.435 flat angles C4'-P-C4' energy: -127.673 flat angles P-C4'-P energy: -91.459 tors. eta vs tors. theta energy: -181.108 Dist. restrs. and SS energy: 4.936 (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: 254 Temperature: 0.950000 Total energy: -2115.841346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.841346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.345458 (E_RNA) where: Base-Base interactions energy: -1512.869 where: short stacking energy: -637.912 Base-Backbone interact. energy: -3.345 local terms energy: -603.130935 where: bonds (distance) C4'-P energy: -109.425 bonds (distance) P-C4' energy: -113.611 flat angles C4'-P-C4' energy: -122.880 flat angles P-C4'-P energy: -77.743 tors. eta vs tors. theta energy: -179.472 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: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2072.695825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.695825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.093984 (E_RNA) where: Base-Base interactions energy: -1500.124 where: short stacking energy: -627.295 Base-Backbone interact. energy: -2.348 local terms energy: -580.622328 where: bonds (distance) C4'-P energy: -107.053 bonds (distance) P-C4' energy: -104.705 flat angles C4'-P-C4' energy: -121.773 flat angles P-C4'-P energy: -77.172 tors. eta vs tors. theta energy: -169.919 Dist. restrs. and SS energy: 10.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2028.010987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.010987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.740964 (E_RNA) where: Base-Base interactions energy: -1473.762 where: short stacking energy: -605.348 Base-Backbone interact. energy: -0.210 local terms energy: -558.769278 where: bonds (distance) C4'-P energy: -102.054 bonds (distance) P-C4' energy: -107.986 flat angles C4'-P-C4' energy: -114.885 flat angles P-C4'-P energy: -79.734 tors. eta vs tors. theta energy: -154.110 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: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1989.636428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.636428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.819087 (E_RNA) where: Base-Base interactions energy: -1421.132 where: short stacking energy: -613.056 Base-Backbone interact. energy: -1.054 local terms energy: -571.632513 where: bonds (distance) C4'-P energy: -97.475 bonds (distance) P-C4' energy: -110.919 flat angles C4'-P-C4' energy: -116.399 flat angles P-C4'-P energy: -81.560 tors. eta vs tors. theta energy: -165.279 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1883.711336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.711336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.214197 (E_RNA) where: Base-Base interactions energy: -1366.256 where: short stacking energy: -545.905 Base-Backbone interact. energy: -1.220 local terms energy: -519.738860 where: bonds (distance) C4'-P energy: -87.421 bonds (distance) P-C4' energy: -104.785 flat angles C4'-P-C4' energy: -117.590 flat angles P-C4'-P energy: -67.929 tors. eta vs tors. theta energy: -142.014 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1813.209956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.209956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.904162 (E_RNA) where: Base-Base interactions energy: -1313.605 where: short stacking energy: -523.542 Base-Backbone interact. energy: 4.658 local terms energy: -506.956464 where: bonds (distance) C4'-P energy: -92.317 bonds (distance) P-C4' energy: -96.307 flat angles C4'-P-C4' energy: -119.646 flat angles P-C4'-P energy: -68.603 tors. eta vs tors. theta energy: -130.083 Dist. restrs. and SS energy: 2.694 (S_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: 254 Temperature: 1.250000 Total energy: -1749.822327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.822327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.865243 (E_RNA) where: Base-Base interactions energy: -1279.723 where: short stacking energy: -520.012 Base-Backbone interact. energy: -2.046 local terms energy: -472.096255 where: bonds (distance) C4'-P energy: -69.465 bonds (distance) P-C4' energy: -88.759 flat angles C4'-P-C4' energy: -100.661 flat angles P-C4'-P energy: -68.951 tors. eta vs tors. theta energy: -144.260 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: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1537.041512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.041512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.491984 (E_RNA) where: Base-Base interactions energy: -1078.505 where: short stacking energy: -452.807 Base-Backbone interact. energy: 0.098 local terms energy: -470.085024 where: bonds (distance) C4'-P energy: -79.035 bonds (distance) P-C4' energy: -102.006 flat angles C4'-P-C4' energy: -107.120 flat angles P-C4'-P energy: -78.370 tors. eta vs tors. theta energy: -103.555 Dist. restrs. and SS energy: 11.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1531.311888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.311888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.501400 (E_RNA) where: Base-Base interactions energy: -1112.582 where: short stacking energy: -468.984 Base-Backbone interact. energy: -0.057 local terms energy: -429.861730 where: bonds (distance) C4'-P energy: -86.421 bonds (distance) P-C4' energy: -73.466 flat angles C4'-P-C4' energy: -89.151 flat angles P-C4'-P energy: -66.871 tors. eta vs tors. theta energy: -113.953 Dist. restrs. and SS energy: 11.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2206.323138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.323138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.895617 (E_RNA) where: Base-Base interactions energy: -1596.190 where: short stacking energy: -682.239 Base-Backbone interact. energy: -2.592 local terms energy: -613.112936 where: bonds (distance) C4'-P energy: -104.898 bonds (distance) P-C4' energy: -121.066 flat angles C4'-P-C4' energy: -128.845 flat angles P-C4'-P energy: -77.920 tors. eta vs tors. theta energy: -180.385 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: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2118.642835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.642835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.400201 (E_RNA) where: Base-Base interactions energy: -1518.310 where: short stacking energy: -648.536 Base-Backbone interact. energy: 0.391 local terms energy: -603.480591 where: bonds (distance) C4'-P energy: -111.165 bonds (distance) P-C4' energy: -115.051 flat angles C4'-P-C4' energy: -118.696 flat angles P-C4'-P energy: -79.209 tors. eta vs tors. theta energy: -179.359 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2077.724474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.724474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.439840 (E_RNA) where: Base-Base interactions energy: -1497.302 where: short stacking energy: -613.090 Base-Backbone interact. energy: -0.026 local terms energy: -588.111578 where: bonds (distance) C4'-P energy: -101.532 bonds (distance) P-C4' energy: -99.103 flat angles C4'-P-C4' energy: -133.088 flat angles P-C4'-P energy: -84.953 tors. eta vs tors. theta energy: -169.435 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: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1983.555347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.555347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.297868 (E_RNA) where: Base-Base interactions energy: -1432.779 where: short stacking energy: -587.790 Base-Backbone interact. energy: -1.372 local terms energy: -555.146655 where: bonds (distance) C4'-P energy: -96.288 bonds (distance) P-C4' energy: -106.447 flat angles C4'-P-C4' energy: -109.004 flat angles P-C4'-P energy: -85.867 tors. eta vs tors. theta energy: -157.540 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: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1964.776384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.776384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.709381 (E_RNA) where: Base-Base interactions energy: -1388.529 where: short stacking energy: -599.228 Base-Backbone interact. energy: -0.542 local terms energy: -580.638334 where: bonds (distance) C4'-P energy: -102.238 bonds (distance) P-C4' energy: -110.352 flat angles C4'-P-C4' energy: -124.071 flat angles P-C4'-P energy: -81.548 tors. eta vs tors. theta energy: -162.430 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1869.632150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.632150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.244495 (E_RNA) where: Base-Base interactions energy: -1347.399 where: short stacking energy: -556.454 Base-Backbone interact. energy: -3.655 local terms energy: -522.190361 where: bonds (distance) C4'-P energy: -95.878 bonds (distance) P-C4' energy: -108.869 flat angles C4'-P-C4' energy: -117.137 flat angles P-C4'-P energy: -58.586 tors. eta vs tors. theta energy: -141.721 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: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1855.464625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.464625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.368121 (E_RNA) where: Base-Base interactions energy: -1366.784 where: short stacking energy: -550.065 Base-Backbone interact. energy: -1.836 local terms energy: -490.748855 where: bonds (distance) C4'-P energy: -80.006 bonds (distance) P-C4' energy: -75.401 flat angles C4'-P-C4' energy: -127.222 flat angles P-C4'-P energy: -67.021 tors. eta vs tors. theta energy: -141.098 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1720.238334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.238334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.502797 (E_RNA) where: Base-Base interactions energy: -1237.982 where: short stacking energy: -501.639 Base-Backbone interact. energy: -3.050 local terms energy: -485.470655 where: bonds (distance) C4'-P energy: -83.886 bonds (distance) P-C4' energy: -103.710 flat angles C4'-P-C4' energy: -101.063 flat angles P-C4'-P energy: -64.097 tors. eta vs tors. theta energy: -132.714 Dist. restrs. and SS energy: 6.264 (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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1529.179707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.179707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.816249 (E_RNA) where: Base-Base interactions energy: -1082.568 where: short stacking energy: -450.906 Base-Backbone interact. energy: 5.101 local terms energy: -462.349102 where: bonds (distance) C4'-P energy: -92.470 bonds (distance) P-C4' energy: -86.194 flat angles C4'-P-C4' energy: -102.651 flat angles P-C4'-P energy: -70.228 tors. eta vs tors. theta energy: -110.806 Dist. restrs. and SS energy: 10.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1518.103906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.103906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.913098 (E_RNA) where: Base-Base interactions energy: -1114.100 where: short stacking energy: -454.063 Base-Backbone interact. energy: -2.205 local terms energy: -420.607854 where: bonds (distance) C4'-P energy: -67.507 bonds (distance) P-C4' energy: -91.319 flat angles C4'-P-C4' energy: -94.738 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -115.136 Dist. restrs. and SS energy: 18.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2192.560932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.560932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.961969 (E_RNA) where: Base-Base interactions energy: -1565.966 where: short stacking energy: -664.949 Base-Backbone interact. energy: -1.057 local terms energy: -627.938242 where: bonds (distance) C4'-P energy: -106.761 bonds (distance) P-C4' energy: -116.686 flat angles C4'-P-C4' energy: -126.794 flat angles P-C4'-P energy: -92.201 tors. eta vs tors. theta energy: -185.497 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: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2127.547531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.547531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.536909 (E_RNA) where: Base-Base interactions energy: -1527.544 where: short stacking energy: -655.656 Base-Backbone interact. energy: -0.547 local terms energy: -603.444948 where: bonds (distance) C4'-P energy: -96.938 bonds (distance) P-C4' energy: -106.193 flat angles C4'-P-C4' energy: -125.759 flat angles P-C4'-P energy: -96.797 tors. eta vs tors. theta energy: -177.759 Dist. restrs. and SS energy: 3.989 (S_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: 256 Temperature: 1.000000 Total energy: -2059.808700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.808700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.352011 (E_RNA) where: Base-Base interactions energy: -1502.339 where: short stacking energy: -622.176 Base-Backbone interact. energy: -1.025 local terms energy: -563.987828 where: bonds (distance) C4'-P energy: -90.595 bonds (distance) P-C4' energy: -112.376 flat angles C4'-P-C4' energy: -118.159 flat angles P-C4'-P energy: -74.990 tors. eta vs tors. theta energy: -167.868 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: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2056.912042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.912042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.026632 (E_RNA) where: Base-Base interactions energy: -1487.339 where: short stacking energy: -597.083 Base-Backbone interact. energy: -1.758 local terms energy: -574.929039 where: bonds (distance) C4'-P energy: -101.900 bonds (distance) P-C4' energy: -110.421 flat angles C4'-P-C4' energy: -124.021 flat angles P-C4'-P energy: -78.886 tors. eta vs tors. theta energy: -159.700 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1942.290817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.290817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.948498 (E_RNA) where: Base-Base interactions energy: -1390.351 where: short stacking energy: -580.374 Base-Backbone interact. energy: -3.860 local terms energy: -552.737096 where: bonds (distance) C4'-P energy: -95.239 bonds (distance) P-C4' energy: -94.976 flat angles C4'-P-C4' energy: -130.946 flat angles P-C4'-P energy: -69.175 tors. eta vs tors. theta energy: -162.402 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1896.043691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.043691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.788884 (E_RNA) where: Base-Base interactions energy: -1401.004 where: short stacking energy: -579.323 Base-Backbone interact. energy: -0.583 local terms energy: -497.200981 where: bonds (distance) C4'-P energy: -80.095 bonds (distance) P-C4' energy: -82.567 flat angles C4'-P-C4' energy: -115.234 flat angles P-C4'-P energy: -69.310 tors. eta vs tors. theta energy: -149.994 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1822.945133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.945133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.342098 (E_RNA) where: Base-Base interactions energy: -1325.511 where: short stacking energy: -535.759 Base-Backbone interact. energy: 2.895 local terms energy: -507.726330 where: bonds (distance) C4'-P energy: -97.155 bonds (distance) P-C4' energy: -96.301 flat angles C4'-P-C4' energy: -116.878 flat angles P-C4'-P energy: -74.914 tors. eta vs tors. theta energy: -122.478 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: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1754.080678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.080678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.773610 (E_RNA) where: Base-Base interactions energy: -1263.455 where: short stacking energy: -518.892 Base-Backbone interact. energy: -3.290 local terms energy: -492.029507 where: bonds (distance) C4'-P energy: -91.822 bonds (distance) P-C4' energy: -88.546 flat angles C4'-P-C4' energy: -114.873 flat angles P-C4'-P energy: -75.221 tors. eta vs tors. theta energy: -121.569 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1527.477418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.477418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.588760 (E_RNA) where: Base-Base interactions energy: -1144.725 where: short stacking energy: -446.532 Base-Backbone interact. energy: -2.281 local terms energy: -398.583270 where: bonds (distance) C4'-P energy: -84.658 bonds (distance) P-C4' energy: -83.768 flat angles C4'-P-C4' energy: -88.018 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -97.381 Dist. restrs. and SS energy: 18.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1490.525060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.525060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.787417 (E_RNA) where: Base-Base interactions energy: -1076.652 where: short stacking energy: -446.960 Base-Backbone interact. energy: -4.509 local terms energy: -421.626425 where: bonds (distance) C4'-P energy: -89.414 bonds (distance) P-C4' energy: -61.795 flat angles C4'-P-C4' energy: -101.867 flat angles P-C4'-P energy: -71.788 tors. eta vs tors. theta energy: -96.763 Dist. restrs. and SS energy: 12.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2197.845635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.845635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.568959 (E_RNA) where: Base-Base interactions energy: -1565.324 where: short stacking energy: -685.417 Base-Backbone interact. energy: -4.532 local terms energy: -631.712498 where: bonds (distance) C4'-P energy: -105.639 bonds (distance) P-C4' energy: -115.969 flat angles C4'-P-C4' energy: -129.405 flat angles P-C4'-P energy: -94.913 tors. eta vs tors. theta energy: -185.786 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2128.188540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.188540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.682206 (E_RNA) where: Base-Base interactions energy: -1523.703 where: short stacking energy: -652.915 Base-Backbone interact. energy: -1.564 local terms energy: -604.415103 where: bonds (distance) C4'-P energy: -98.318 bonds (distance) P-C4' energy: -112.795 flat angles C4'-P-C4' energy: -134.177 flat angles P-C4'-P energy: -78.331 tors. eta vs tors. theta energy: -180.794 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2096.684846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.684846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.157986 (E_RNA) where: Base-Base interactions energy: -1505.163 where: short stacking energy: -611.915 Base-Backbone interact. energy: -2.980 local terms energy: -595.014936 where: bonds (distance) C4'-P energy: -112.733 bonds (distance) P-C4' energy: -101.497 flat angles C4'-P-C4' energy: -127.678 flat angles P-C4'-P energy: -84.693 tors. eta vs tors. theta energy: -168.413 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: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2034.578616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.578616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.993546 (E_RNA) where: Base-Base interactions energy: -1460.840 where: short stacking energy: -606.195 Base-Backbone interact. energy: -2.733 local terms energy: -584.421010 where: bonds (distance) C4'-P energy: -105.156 bonds (distance) P-C4' energy: -112.326 flat angles C4'-P-C4' energy: -129.659 flat angles P-C4'-P energy: -65.807 tors. eta vs tors. theta energy: -171.473 Dist. restrs. and SS energy: 13.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1956.373655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.373655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.896052 (E_RNA) where: Base-Base interactions energy: -1432.951 where: short stacking energy: -590.214 Base-Backbone interact. energy: 0.198 local terms energy: -528.143274 where: bonds (distance) C4'-P energy: -90.282 bonds (distance) P-C4' energy: -100.613 flat angles C4'-P-C4' energy: -117.815 flat angles P-C4'-P energy: -66.461 tors. eta vs tors. theta energy: -152.972 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1891.329586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.329586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.766455 (E_RNA) where: Base-Base interactions energy: -1359.573 where: short stacking energy: -569.177 Base-Backbone interact. energy: 0.612 local terms energy: -534.805857 where: bonds (distance) C4'-P energy: -107.383 bonds (distance) P-C4' energy: -99.938 flat angles C4'-P-C4' energy: -104.840 flat angles P-C4'-P energy: -74.127 tors. eta vs tors. theta energy: -148.518 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1856.918562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.918562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.089307 (E_RNA) where: Base-Base interactions energy: -1348.965 where: short stacking energy: -550.748 Base-Backbone interact. energy: -1.935 local terms energy: -511.189933 where: bonds (distance) C4'-P energy: -99.210 bonds (distance) P-C4' energy: -83.169 flat angles C4'-P-C4' energy: -112.320 flat angles P-C4'-P energy: -72.806 tors. eta vs tors. theta energy: -143.685 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: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1714.517875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.517875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.780898 (E_RNA) where: Base-Base interactions energy: -1241.198 where: short stacking energy: -487.779 Base-Backbone interact. energy: -2.276 local terms energy: -478.307231 where: bonds (distance) C4'-P energy: -89.650 bonds (distance) P-C4' energy: -89.046 flat angles C4'-P-C4' energy: -113.325 flat angles P-C4'-P energy: -68.131 tors. eta vs tors. theta energy: -118.155 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1582.479457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.479457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.645584 (E_RNA) where: Base-Base interactions energy: -1151.702 where: short stacking energy: -473.970 Base-Backbone interact. energy: 0.879 local terms energy: -445.822591 where: bonds (distance) C4'-P energy: -89.279 bonds (distance) P-C4' energy: -83.702 flat angles C4'-P-C4' energy: -93.144 flat angles P-C4'-P energy: -66.733 tors. eta vs tors. theta energy: -112.966 Dist. restrs. and SS energy: 14.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1531.326413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.326413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.766957 (E_RNA) where: Base-Base interactions energy: -1088.976 where: short stacking energy: -455.541 Base-Backbone interact. energy: -0.718 local terms energy: -451.073212 where: bonds (distance) C4'-P energy: -79.193 bonds (distance) P-C4' energy: -84.058 flat angles C4'-P-C4' energy: -107.153 flat angles P-C4'-P energy: -61.001 tors. eta vs tors. theta energy: -119.668 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2186.960955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.960955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.581029 (E_RNA) where: Base-Base interactions energy: -1555.744 where: short stacking energy: -659.872 Base-Backbone interact. energy: -3.011 local terms energy: -631.826244 where: bonds (distance) C4'-P energy: -111.600 bonds (distance) P-C4' energy: -119.787 flat angles C4'-P-C4' energy: -132.168 flat angles P-C4'-P energy: -86.538 tors. eta vs tors. theta energy: -181.734 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2130.182238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.182238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.397838 (E_RNA) where: Base-Base interactions energy: -1528.975 where: short stacking energy: -639.479 Base-Backbone interact. energy: 0.856 local terms energy: -604.279663 where: bonds (distance) C4'-P energy: -105.578 bonds (distance) P-C4' energy: -117.949 flat angles C4'-P-C4' energy: -124.424 flat angles P-C4'-P energy: -85.972 tors. eta vs tors. theta energy: -170.356 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2073.762020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.762020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.043406 (E_RNA) where: Base-Base interactions energy: -1512.644 where: short stacking energy: -622.514 Base-Backbone interact. energy: -1.287 local terms energy: -568.112038 where: bonds (distance) C4'-P energy: -110.125 bonds (distance) P-C4' energy: -107.805 flat angles C4'-P-C4' energy: -117.514 flat angles P-C4'-P energy: -72.521 tors. eta vs tors. theta energy: -160.147 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2030.037700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.037700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.869514 (E_RNA) where: Base-Base interactions energy: -1476.641 where: short stacking energy: -608.141 Base-Backbone interact. energy: -0.241 local terms energy: -559.987654 where: bonds (distance) C4'-P energy: -101.569 bonds (distance) P-C4' energy: -106.880 flat angles C4'-P-C4' energy: -112.964 flat angles P-C4'-P energy: -81.299 tors. eta vs tors. theta energy: -157.276 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: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1995.221221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.221221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.683837 (E_RNA) where: Base-Base interactions energy: -1459.513 where: short stacking energy: -609.493 Base-Backbone interact. energy: -2.197 local terms energy: -537.973744 where: bonds (distance) C4'-P energy: -90.726 bonds (distance) P-C4' energy: -81.162 flat angles C4'-P-C4' energy: -132.015 flat angles P-C4'-P energy: -69.866 tors. eta vs tors. theta energy: -164.205 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1898.742533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.742533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.971799 (E_RNA) where: Base-Base interactions energy: -1361.017 where: short stacking energy: -539.316 Base-Backbone interact. energy: 1.495 local terms energy: -544.449904 where: bonds (distance) C4'-P energy: -106.053 bonds (distance) P-C4' energy: -94.943 flat angles C4'-P-C4' energy: -117.864 flat angles P-C4'-P energy: -87.203 tors. eta vs tors. theta energy: -138.388 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1842.973017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.973017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.982789 (E_RNA) where: Base-Base interactions energy: -1347.428 where: short stacking energy: -566.434 Base-Backbone interact. energy: -0.709 local terms energy: -496.845974 where: bonds (distance) C4'-P energy: -86.459 bonds (distance) P-C4' energy: -93.069 flat angles C4'-P-C4' energy: -102.622 flat angles P-C4'-P energy: -61.960 tors. eta vs tors. theta energy: -152.735 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1679.292717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.292717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.630754 (E_RNA) where: Base-Base interactions energy: -1204.415 where: short stacking energy: -491.946 Base-Backbone interact. energy: 0.915 local terms energy: -482.131344 where: bonds (distance) C4'-P energy: -96.000 bonds (distance) P-C4' energy: -92.507 flat angles C4'-P-C4' energy: -103.397 flat angles P-C4'-P energy: -73.372 tors. eta vs tors. theta energy: -116.855 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: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1570.676745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.676745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.864203 (E_RNA) where: Base-Base interactions energy: -1141.578 where: short stacking energy: -460.743 Base-Backbone interact. energy: 1.610 local terms energy: -442.896874 where: bonds (distance) C4'-P energy: -69.656 bonds (distance) P-C4' energy: -94.328 flat angles C4'-P-C4' energy: -102.518 flat angles P-C4'-P energy: -52.328 tors. eta vs tors. theta energy: -124.067 Dist. restrs. and SS energy: 12.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1486.337819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.337819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.373741 (E_RNA) where: Base-Base interactions energy: -1056.856 where: short stacking energy: -433.516 Base-Backbone interact. energy: 0.255 local terms energy: -435.772595 where: bonds (distance) C4'-P energy: -76.710 bonds (distance) P-C4' energy: -91.408 flat angles C4'-P-C4' energy: -94.867 flat angles P-C4'-P energy: -66.282 tors. eta vs tors. theta energy: -106.506 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2175.445748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.445748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.332925 (E_RNA) where: Base-Base interactions energy: -1550.947 where: short stacking energy: -664.783 Base-Backbone interact. energy: -1.859 local terms energy: -626.526578 where: bonds (distance) C4'-P energy: -111.781 bonds (distance) P-C4' energy: -114.679 flat angles C4'-P-C4' energy: -130.537 flat angles P-C4'-P energy: -89.078 tors. eta vs tors. theta energy: -180.452 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2142.550987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.550987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.715833 (E_RNA) where: Base-Base interactions energy: -1524.125 where: short stacking energy: -652.318 Base-Backbone interact. energy: -2.011 local terms energy: -617.579394 where: bonds (distance) C4'-P energy: -104.376 bonds (distance) P-C4' energy: -115.693 flat angles C4'-P-C4' energy: -135.547 flat angles P-C4'-P energy: -80.621 tors. eta vs tors. theta energy: -181.342 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2093.654287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.654287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.654656 (E_RNA) where: Base-Base interactions energy: -1509.475 where: short stacking energy: -606.426 Base-Backbone interact. energy: -2.118 local terms energy: -590.060998 where: bonds (distance) C4'-P energy: -105.290 bonds (distance) P-C4' energy: -100.592 flat angles C4'-P-C4' energy: -131.602 flat angles P-C4'-P energy: -92.510 tors. eta vs tors. theta energy: -160.068 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: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2027.199207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.199207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.513731 (E_RNA) where: Base-Base interactions energy: -1474.963 where: short stacking energy: -614.298 Base-Backbone interact. energy: -1.574 local terms energy: -553.977427 where: bonds (distance) C4'-P energy: -86.147 bonds (distance) P-C4' energy: -88.105 flat angles C4'-P-C4' energy: -127.312 flat angles P-C4'-P energy: -82.808 tors. eta vs tors. theta energy: -169.606 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1985.241485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.241485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.507202 (E_RNA) where: Base-Base interactions energy: -1445.897 where: short stacking energy: -586.245 Base-Backbone interact. energy: -0.685 local terms energy: -544.925398 where: bonds (distance) C4'-P energy: -101.429 bonds (distance) P-C4' energy: -106.678 flat angles C4'-P-C4' energy: -118.495 flat angles P-C4'-P energy: -62.799 tors. eta vs tors. theta energy: -155.525 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: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1899.687476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.687476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.188821 (E_RNA) where: Base-Base interactions energy: -1361.048 where: short stacking energy: -552.307 Base-Backbone interact. energy: -4.051 local terms energy: -539.089902 where: bonds (distance) C4'-P energy: -105.989 bonds (distance) P-C4' energy: -101.640 flat angles C4'-P-C4' energy: -108.661 flat angles P-C4'-P energy: -83.133 tors. eta vs tors. theta energy: -139.666 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1812.356914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.356914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.612987 (E_RNA) where: Base-Base interactions energy: -1311.950 where: short stacking energy: -534.992 Base-Backbone interact. energy: -1.594 local terms energy: -503.068947 where: bonds (distance) C4'-P energy: -84.492 bonds (distance) P-C4' energy: -92.124 flat angles C4'-P-C4' energy: -104.460 flat angles P-C4'-P energy: -73.818 tors. eta vs tors. theta energy: -148.174 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1682.476538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.476538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.339282 (E_RNA) where: Base-Base interactions energy: -1213.354 where: short stacking energy: -505.065 Base-Backbone interact. energy: -1.260 local terms energy: -474.725108 where: bonds (distance) C4'-P energy: -69.093 bonds (distance) P-C4' energy: -89.073 flat angles C4'-P-C4' energy: -117.294 flat angles P-C4'-P energy: -72.075 tors. eta vs tors. theta energy: -127.190 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1609.905859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.905859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.752023 (E_RNA) where: Base-Base interactions energy: -1169.063 where: short stacking energy: -499.678 Base-Backbone interact. energy: -2.160 local terms energy: -445.529010 where: bonds (distance) C4'-P energy: -81.688 bonds (distance) P-C4' energy: -80.261 flat angles C4'-P-C4' energy: -93.776 flat angles P-C4'-P energy: -57.668 tors. eta vs tors. theta energy: -132.136 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1498.148785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.148785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.050652 (E_RNA) where: Base-Base interactions energy: -1070.388 where: short stacking energy: -463.982 Base-Backbone interact. energy: -1.353 local terms energy: -437.308967 where: bonds (distance) C4'-P energy: -86.687 bonds (distance) P-C4' energy: -92.044 flat angles C4'-P-C4' energy: -100.755 flat angles P-C4'-P energy: -45.078 tors. eta vs tors. theta energy: -112.745 Dist. restrs. and SS energy: 10.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2196.641969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.641969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.828958 (E_RNA) where: Base-Base interactions energy: -1559.173 where: short stacking energy: -689.531 Base-Backbone interact. energy: -6.075 local terms energy: -634.580705 where: bonds (distance) C4'-P energy: -107.640 bonds (distance) P-C4' energy: -123.494 flat angles C4'-P-C4' energy: -138.260 flat angles P-C4'-P energy: -86.219 tors. eta vs tors. theta energy: -178.968 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2115.933558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.933558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.267777 (E_RNA) where: Base-Base interactions energy: -1526.711 where: short stacking energy: -646.911 Base-Backbone interact. energy: -2.583 local terms energy: -588.973899 where: bonds (distance) C4'-P energy: -112.878 bonds (distance) P-C4' energy: -103.907 flat angles C4'-P-C4' energy: -123.726 flat angles P-C4'-P energy: -77.520 tors. eta vs tors. theta energy: -170.944 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2083.847244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.847244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.980881 (E_RNA) where: Base-Base interactions energy: -1500.834 where: short stacking energy: -625.960 Base-Backbone interact. energy: -2.639 local terms energy: -586.508650 where: bonds (distance) C4'-P energy: -110.605 bonds (distance) P-C4' energy: -102.997 flat angles C4'-P-C4' energy: -130.480 flat angles P-C4'-P energy: -73.216 tors. eta vs tors. theta energy: -169.210 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: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2012.899622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.899622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.818496 (E_RNA) where: Base-Base interactions energy: -1445.102 where: short stacking energy: -585.252 Base-Backbone interact. energy: -1.489 local terms energy: -574.226699 where: bonds (distance) C4'-P energy: -101.386 bonds (distance) P-C4' energy: -113.034 flat angles C4'-P-C4' energy: -120.737 flat angles P-C4'-P energy: -77.338 tors. eta vs tors. theta energy: -161.732 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1980.028928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.028928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.711423 (E_RNA) where: Base-Base interactions energy: -1434.091 where: short stacking energy: -592.669 Base-Backbone interact. energy: -1.597 local terms energy: -549.023420 where: bonds (distance) C4'-P energy: -85.780 bonds (distance) P-C4' energy: -98.466 flat angles C4'-P-C4' energy: -126.900 flat angles P-C4'-P energy: -79.662 tors. eta vs tors. theta energy: -158.215 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1906.434531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.434531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.820614 (E_RNA) where: Base-Base interactions energy: -1368.381 where: short stacking energy: -568.622 Base-Backbone interact. energy: 0.110 local terms energy: -546.549828 where: bonds (distance) C4'-P energy: -91.549 bonds (distance) P-C4' energy: -97.247 flat angles C4'-P-C4' energy: -123.548 flat angles P-C4'-P energy: -79.379 tors. eta vs tors. theta energy: -154.827 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1829.358751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.358751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.876825 (E_RNA) where: Base-Base interactions energy: -1311.271 where: short stacking energy: -515.602 Base-Backbone interact. energy: -1.613 local terms energy: -518.992058 where: bonds (distance) C4'-P energy: -94.488 bonds (distance) P-C4' energy: -101.137 flat angles C4'-P-C4' energy: -109.244 flat angles P-C4'-P energy: -69.392 tors. eta vs tors. theta energy: -144.732 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1673.073028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.073028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.955996 (E_RNA) where: Base-Base interactions energy: -1204.426 where: short stacking energy: -499.732 Base-Backbone interact. energy: -3.270 local terms energy: -472.260507 where: bonds (distance) C4'-P energy: -75.063 bonds (distance) P-C4' energy: -106.997 flat angles C4'-P-C4' energy: -96.689 flat angles P-C4'-P energy: -65.893 tors. eta vs tors. theta energy: -127.618 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1632.337097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.337097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.798013 (E_RNA) where: Base-Base interactions energy: -1158.981 where: short stacking energy: -487.761 Base-Backbone interact. energy: -2.220 local terms energy: -482.596945 where: bonds (distance) C4'-P energy: -96.661 bonds (distance) P-C4' energy: -114.255 flat angles C4'-P-C4' energy: -102.883 flat angles P-C4'-P energy: -51.021 tors. eta vs tors. theta energy: -117.777 Dist. restrs. and SS energy: 11.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1491.330913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.330913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.015621 (E_RNA) where: Base-Base interactions energy: -1057.889 where: short stacking energy: -449.652 Base-Backbone interact. energy: -1.528 local terms energy: -440.598253 where: bonds (distance) C4'-P energy: -95.168 bonds (distance) P-C4' energy: -69.018 flat angles C4'-P-C4' energy: -102.264 flat angles P-C4'-P energy: -71.928 tors. eta vs tors. theta energy: -102.219 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: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2160.583908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.583908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.911439 (E_RNA) where: Base-Base interactions energy: -1540.329 where: short stacking energy: -637.328 Base-Backbone interact. energy: -5.621 local terms energy: -617.960761 where: bonds (distance) C4'-P energy: -118.997 bonds (distance) P-C4' energy: -107.567 flat angles C4'-P-C4' energy: -130.829 flat angles P-C4'-P energy: -86.759 tors. eta vs tors. theta energy: -173.809 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2135.415333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.415333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.221791 (E_RNA) where: Base-Base interactions energy: -1549.590 where: short stacking energy: -635.251 Base-Backbone interact. energy: -0.756 local terms energy: -587.875310 where: bonds (distance) C4'-P energy: -105.424 bonds (distance) P-C4' energy: -107.915 flat angles C4'-P-C4' energy: -122.114 flat angles P-C4'-P energy: -86.813 tors. eta vs tors. theta energy: -165.610 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2080.460391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.460391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.798434 (E_RNA) where: Base-Base interactions energy: -1491.254 where: short stacking energy: -623.075 Base-Backbone interact. energy: -2.859 local terms energy: -594.686110 where: bonds (distance) C4'-P energy: -111.854 bonds (distance) P-C4' energy: -100.993 flat angles C4'-P-C4' energy: -129.418 flat angles P-C4'-P energy: -88.975 tors. eta vs tors. theta energy: -163.447 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2018.148012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.148012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.922603 (E_RNA) where: Base-Base interactions energy: -1450.814 where: short stacking energy: -610.728 Base-Backbone interact. energy: -0.967 local terms energy: -571.141518 where: bonds (distance) C4'-P energy: -99.645 bonds (distance) P-C4' energy: -92.862 flat angles C4'-P-C4' energy: -134.620 flat angles P-C4'-P energy: -73.254 tors. eta vs tors. theta energy: -170.761 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1941.181544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.181544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.805560 (E_RNA) where: Base-Base interactions energy: -1406.354 where: short stacking energy: -547.438 Base-Backbone interact. energy: -1.396 local terms energy: -539.055454 where: bonds (distance) C4'-P energy: -107.675 bonds (distance) P-C4' energy: -108.343 flat angles C4'-P-C4' energy: -112.504 flat angles P-C4'-P energy: -70.369 tors. eta vs tors. theta energy: -140.164 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1915.337139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.337139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.517371 (E_RNA) where: Base-Base interactions energy: -1384.522 where: short stacking energy: -531.362 Base-Backbone interact. energy: -2.694 local terms energy: -532.301463 where: bonds (distance) C4'-P energy: -92.313 bonds (distance) P-C4' energy: -113.575 flat angles C4'-P-C4' energy: -122.834 flat angles P-C4'-P energy: -69.314 tors. eta vs tors. theta energy: -134.265 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1794.369471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.369471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.382910 (E_RNA) where: Base-Base interactions energy: -1314.524 where: short stacking energy: -533.672 Base-Backbone interact. energy: -0.212 local terms energy: -484.646949 where: bonds (distance) C4'-P energy: -93.463 bonds (distance) P-C4' energy: -90.384 flat angles C4'-P-C4' energy: -103.409 flat angles P-C4'-P energy: -64.253 tors. eta vs tors. theta energy: -133.139 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1680.447556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.447556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.681344 (E_RNA) where: Base-Base interactions energy: -1171.980 where: short stacking energy: -504.088 Base-Backbone interact. energy: -3.686 local terms energy: -515.015921 where: bonds (distance) C4'-P energy: -88.890 bonds (distance) P-C4' energy: -99.589 flat angles C4'-P-C4' energy: -119.424 flat angles P-C4'-P energy: -74.499 tors. eta vs tors. theta energy: -132.615 Dist. restrs. and SS energy: 10.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1591.682087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.682087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.484584 (E_RNA) where: Base-Base interactions energy: -1129.418 where: short stacking energy: -480.584 Base-Backbone interact. energy: -3.234 local terms energy: -466.832282 where: bonds (distance) C4'-P energy: -92.188 bonds (distance) P-C4' energy: -85.495 flat angles C4'-P-C4' energy: -103.969 flat angles P-C4'-P energy: -69.830 tors. eta vs tors. theta energy: -115.351 Dist. restrs. and SS energy: 7.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1482.447221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.447221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.001272 (E_RNA) where: Base-Base interactions energy: -1062.199 where: short stacking energy: -427.982 Base-Backbone interact. energy: 1.381 local terms energy: -435.183246 where: bonds (distance) C4'-P energy: -79.606 bonds (distance) P-C4' energy: -94.275 flat angles C4'-P-C4' energy: -99.468 flat angles P-C4'-P energy: -56.354 tors. eta vs tors. theta energy: -105.479 Dist. restrs. and SS energy: 13.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2190.836644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.836644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.078326 (E_RNA) where: Base-Base interactions energy: -1586.119 where: short stacking energy: -667.256 Base-Backbone interact. energy: -3.083 local terms energy: -602.876235 where: bonds (distance) C4'-P energy: -111.974 bonds (distance) P-C4' energy: -97.251 flat angles C4'-P-C4' energy: -137.341 flat angles P-C4'-P energy: -75.705 tors. eta vs tors. theta energy: -180.606 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2131.957647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.957647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.954205 (E_RNA) where: Base-Base interactions energy: -1528.885 where: short stacking energy: -634.879 Base-Backbone interact. energy: -1.558 local terms energy: -604.511181 where: bonds (distance) C4'-P energy: -114.537 bonds (distance) P-C4' energy: -113.260 flat angles C4'-P-C4' energy: -120.407 flat angles P-C4'-P energy: -80.578 tors. eta vs tors. theta energy: -175.729 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: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2090.703807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.703807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.374364 (E_RNA) where: Base-Base interactions energy: -1510.298 where: short stacking energy: -636.209 Base-Backbone interact. energy: -5.985 local terms energy: -582.091389 where: bonds (distance) C4'-P energy: -92.756 bonds (distance) P-C4' energy: -106.297 flat angles C4'-P-C4' energy: -128.110 flat angles P-C4'-P energy: -89.470 tors. eta vs tors. theta energy: -165.459 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: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2011.890073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.890073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.661264 (E_RNA) where: Base-Base interactions energy: -1465.495 where: short stacking energy: -594.574 Base-Backbone interact. energy: -1.599 local terms energy: -550.567576 where: bonds (distance) C4'-P energy: -92.252 bonds (distance) P-C4' energy: -96.838 flat angles C4'-P-C4' energy: -123.248 flat angles P-C4'-P energy: -82.047 tors. eta vs tors. theta energy: -156.183 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: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1960.667528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.667528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.123258 (E_RNA) where: Base-Base interactions energy: -1410.504 where: short stacking energy: -593.779 Base-Backbone interact. energy: -1.888 local terms energy: -557.730944 where: bonds (distance) C4'-P energy: -93.574 bonds (distance) P-C4' energy: -111.788 flat angles C4'-P-C4' energy: -113.877 flat angles P-C4'-P energy: -89.060 tors. eta vs tors. theta energy: -149.432 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1905.407273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.407273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.661548 (E_RNA) where: Base-Base interactions energy: -1376.893 where: short stacking energy: -562.216 Base-Backbone interact. energy: 1.820 local terms energy: -535.588539 where: bonds (distance) C4'-P energy: -106.501 bonds (distance) P-C4' energy: -83.996 flat angles C4'-P-C4' energy: -121.335 flat angles P-C4'-P energy: -83.384 tors. eta vs tors. theta energy: -140.373 Dist. restrs. and SS energy: 5.254 (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: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1816.861907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.861907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.736374 (E_RNA) where: Base-Base interactions energy: -1327.471 where: short stacking energy: -519.073 Base-Backbone interact. energy: 7.585 local terms energy: -501.850623 where: bonds (distance) C4'-P energy: -107.162 bonds (distance) P-C4' energy: -87.155 flat angles C4'-P-C4' energy: -110.453 flat angles P-C4'-P energy: -69.744 tors. eta vs tors. theta energy: -127.336 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1686.394002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.394002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.113895 (E_RNA) where: Base-Base interactions energy: -1229.642 where: short stacking energy: -522.557 Base-Backbone interact. energy: -1.164 local terms energy: -464.307826 where: bonds (distance) C4'-P energy: -80.296 bonds (distance) P-C4' energy: -88.960 flat angles C4'-P-C4' energy: -101.156 flat angles P-C4'-P energy: -58.468 tors. eta vs tors. theta energy: -135.428 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1522.974247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.974247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.972502 (E_RNA) where: Base-Base interactions energy: -1065.377 where: short stacking energy: -444.027 Base-Backbone interact. energy: -0.893 local terms energy: -471.701907 where: bonds (distance) C4'-P energy: -81.307 bonds (distance) P-C4' energy: -110.625 flat angles C4'-P-C4' energy: -98.050 flat angles P-C4'-P energy: -67.555 tors. eta vs tors. theta energy: -114.166 Dist. restrs. and SS energy: 14.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1543.554608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.554608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.150571 (E_RNA) where: Base-Base interactions energy: -1114.603 where: short stacking energy: -446.978 Base-Backbone interact. energy: -1.444 local terms energy: -436.103490 where: bonds (distance) C4'-P energy: -82.205 bonds (distance) P-C4' energy: -76.639 flat angles C4'-P-C4' energy: -110.158 flat angles P-C4'-P energy: -60.823 tors. eta vs tors. theta energy: -106.278 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2191.074250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.074250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.533320 (E_RNA) where: Base-Base interactions energy: -1561.027 where: short stacking energy: -643.139 Base-Backbone interact. energy: -3.654 local terms energy: -628.852586 where: bonds (distance) C4'-P energy: -118.416 bonds (distance) P-C4' energy: -118.919 flat angles C4'-P-C4' energy: -142.345 flat angles P-C4'-P energy: -80.368 tors. eta vs tors. theta energy: -168.805 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: 263 Temperature: 0.950000 Total energy: -2133.806103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.806103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.873303 (E_RNA) where: Base-Base interactions energy: -1523.160 where: short stacking energy: -645.460 Base-Backbone interact. energy: -0.877 local terms energy: -612.836446 where: bonds (distance) C4'-P energy: -103.769 bonds (distance) P-C4' energy: -111.127 flat angles C4'-P-C4' energy: -131.342 flat angles P-C4'-P energy: -93.350 tors. eta vs tors. theta energy: -173.249 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2100.821026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.821026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.086582 (E_RNA) where: Base-Base interactions energy: -1511.098 where: short stacking energy: -616.300 Base-Backbone interact. energy: 0.478 local terms energy: -597.466180 where: bonds (distance) C4'-P energy: -106.517 bonds (distance) P-C4' energy: -118.041 flat angles C4'-P-C4' energy: -125.559 flat angles P-C4'-P energy: -76.979 tors. eta vs tors. theta energy: -170.371 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: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2005.560318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.560318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.862367 (E_RNA) where: Base-Base interactions energy: -1459.834 where: short stacking energy: -575.972 Base-Backbone interact. energy: 3.155 local terms energy: -554.183679 where: bonds (distance) C4'-P energy: -104.453 bonds (distance) P-C4' energy: -98.171 flat angles C4'-P-C4' energy: -118.932 flat angles P-C4'-P energy: -67.891 tors. eta vs tors. theta energy: -164.737 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: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1945.580871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.580871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.468664 (E_RNA) where: Base-Base interactions energy: -1429.511 where: short stacking energy: -559.267 Base-Backbone interact. energy: -1.922 local terms energy: -519.035895 where: bonds (distance) C4'-P energy: -96.596 bonds (distance) P-C4' energy: -101.826 flat angles C4'-P-C4' energy: -111.759 flat angles P-C4'-P energy: -71.588 tors. eta vs tors. theta energy: -137.267 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: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1851.007773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.007773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.012040 (E_RNA) where: Base-Base interactions energy: -1335.794 where: short stacking energy: -535.580 Base-Backbone interact. energy: -2.239 local terms energy: -518.978607 where: bonds (distance) C4'-P energy: -86.413 bonds (distance) P-C4' energy: -107.096 flat angles C4'-P-C4' energy: -117.995 flat angles P-C4'-P energy: -79.310 tors. eta vs tors. theta energy: -128.164 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1868.558663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.558663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.545077 (E_RNA) where: Base-Base interactions energy: -1392.007 where: short stacking energy: -556.828 Base-Backbone interact. energy: -0.302 local terms energy: -486.236657 where: bonds (distance) C4'-P energy: -86.404 bonds (distance) P-C4' energy: -78.928 flat angles C4'-P-C4' energy: -111.303 flat angles P-C4'-P energy: -65.706 tors. eta vs tors. theta energy: -143.897 Dist. restrs. and SS energy: 9.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1680.743283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.743283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.170693 (E_RNA) where: Base-Base interactions energy: -1207.078 where: short stacking energy: -512.042 Base-Backbone interact. energy: -2.234 local terms energy: -480.858995 where: bonds (distance) C4'-P energy: -98.326 bonds (distance) P-C4' energy: -88.130 flat angles C4'-P-C4' energy: -111.877 flat angles P-C4'-P energy: -57.966 tors. eta vs tors. theta energy: -124.560 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: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1536.724992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.724992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.728443 (E_RNA) where: Base-Base interactions energy: -1095.766 where: short stacking energy: -471.617 Base-Backbone interact. energy: 2.924 local terms energy: -453.886713 where: bonds (distance) C4'-P energy: -97.072 bonds (distance) P-C4' energy: -86.343 flat angles C4'-P-C4' energy: -109.601 flat angles P-C4'-P energy: -60.912 tors. eta vs tors. theta energy: -99.958 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1513.400158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.400158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.192661 (E_RNA) where: Base-Base interactions energy: -1126.379 where: short stacking energy: -463.979 Base-Backbone interact. energy: -0.401 local terms energy: -399.412983 where: bonds (distance) C4'-P energy: -86.997 bonds (distance) P-C4' energy: -88.045 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -58.913 tors. eta vs tors. theta energy: -101.777 Dist. restrs. and SS energy: 12.793 (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: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2190.890543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.890543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.957231 (E_RNA) where: Base-Base interactions energy: -1588.820 where: short stacking energy: -667.403 Base-Backbone interact. energy: -0.203 local terms energy: -603.934347 where: bonds (distance) C4'-P energy: -103.616 bonds (distance) P-C4' energy: -118.209 flat angles C4'-P-C4' energy: -128.070 flat angles P-C4'-P energy: -87.797 tors. eta vs tors. theta energy: -166.243 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2133.229205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.229205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.532800 (E_RNA) where: Base-Base interactions energy: -1528.608 where: short stacking energy: -660.506 Base-Backbone interact. energy: -2.812 local terms energy: -606.113137 where: bonds (distance) C4'-P energy: -101.726 bonds (distance) P-C4' energy: -114.601 flat angles C4'-P-C4' energy: -119.018 flat angles P-C4'-P energy: -84.667 tors. eta vs tors. theta energy: -186.102 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2098.641068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.641068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.284425 (E_RNA) where: Base-Base interactions energy: -1511.827 where: short stacking energy: -637.194 Base-Backbone interact. energy: -2.346 local terms energy: -592.111159 where: bonds (distance) C4'-P energy: -104.712 bonds (distance) P-C4' energy: -111.327 flat angles C4'-P-C4' energy: -125.692 flat angles P-C4'-P energy: -85.144 tors. eta vs tors. theta energy: -165.235 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2052.993538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.993538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.118058 (E_RNA) where: Base-Base interactions energy: -1496.542 where: short stacking energy: -627.178 Base-Backbone interact. energy: -1.405 local terms energy: -561.170668 where: bonds (distance) C4'-P energy: -94.771 bonds (distance) P-C4' energy: -92.980 flat angles C4'-P-C4' energy: -116.218 flat angles P-C4'-P energy: -83.557 tors. eta vs tors. theta energy: -173.645 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: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1986.038054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.038054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.367700 (E_RNA) where: Base-Base interactions energy: -1446.690 where: short stacking energy: -570.929 Base-Backbone interact. energy: -4.740 local terms energy: -540.936971 where: bonds (distance) C4'-P energy: -92.980 bonds (distance) P-C4' energy: -98.697 flat angles C4'-P-C4' energy: -122.705 flat angles P-C4'-P energy: -80.440 tors. eta vs tors. theta energy: -146.114 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1888.604745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.604745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.908443 (E_RNA) where: Base-Base interactions energy: -1373.162 where: short stacking energy: -563.054 Base-Backbone interact. energy: -0.237 local terms energy: -522.509865 where: bonds (distance) C4'-P energy: -90.612 bonds (distance) P-C4' energy: -95.685 flat angles C4'-P-C4' energy: -128.178 flat angles P-C4'-P energy: -67.519 tors. eta vs tors. theta energy: -140.515 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1832.884917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.884917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.906928 (E_RNA) where: Base-Base interactions energy: -1323.325 where: short stacking energy: -535.342 Base-Backbone interact. energy: -2.040 local terms energy: -513.542425 where: bonds (distance) C4'-P energy: -80.741 bonds (distance) P-C4' energy: -109.663 flat angles C4'-P-C4' energy: -112.708 flat angles P-C4'-P energy: -66.683 tors. eta vs tors. theta energy: -143.748 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: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1669.542316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.542316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.949289 (E_RNA) where: Base-Base interactions energy: -1189.665 where: short stacking energy: -498.722 Base-Backbone interact. energy: -4.472 local terms energy: -487.812644 where: bonds (distance) C4'-P energy: -74.999 bonds (distance) P-C4' energy: -104.891 flat angles C4'-P-C4' energy: -115.265 flat angles P-C4'-P energy: -69.301 tors. eta vs tors. theta energy: -123.357 Dist. restrs. and SS energy: 12.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1573.043105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.043105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.931733 (E_RNA) where: Base-Base interactions energy: -1135.518 where: short stacking energy: -478.122 Base-Backbone interact. energy: -1.878 local terms energy: -442.535723 where: bonds (distance) C4'-P energy: -94.030 bonds (distance) P-C4' energy: -84.600 flat angles C4'-P-C4' energy: -93.626 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -117.435 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1490.741173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.741173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.756543 (E_RNA) where: Base-Base interactions energy: -1072.995 where: short stacking energy: -449.153 Base-Backbone interact. energy: 2.982 local terms energy: -440.743253 where: bonds (distance) C4'-P energy: -85.167 bonds (distance) P-C4' energy: -99.711 flat angles C4'-P-C4' energy: -99.285 flat angles P-C4'-P energy: -59.561 tors. eta vs tors. theta energy: -97.019 Dist. restrs. and SS energy: 20.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2199.951428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.951428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.026746 (E_RNA) where: Base-Base interactions energy: -1592.389 where: short stacking energy: -677.696 Base-Backbone interact. energy: -1.734 local terms energy: -607.903689 where: bonds (distance) C4'-P energy: -106.092 bonds (distance) P-C4' energy: -117.522 flat angles C4'-P-C4' energy: -136.614 flat angles P-C4'-P energy: -75.934 tors. eta vs tors. theta energy: -171.741 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: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2141.997272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.997272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.761087 (E_RNA) where: Base-Base interactions energy: -1534.613 where: short stacking energy: -643.969 Base-Backbone interact. energy: -2.472 local terms energy: -611.675810 where: bonds (distance) C4'-P energy: -114.077 bonds (distance) P-C4' energy: -112.942 flat angles C4'-P-C4' energy: -134.313 flat angles P-C4'-P energy: -77.154 tors. eta vs tors. theta energy: -173.190 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2094.255129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.255129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.685065 (E_RNA) where: Base-Base interactions energy: -1521.245 where: short stacking energy: -625.823 Base-Backbone interact. energy: -2.856 local terms energy: -577.584038 where: bonds (distance) C4'-P energy: -110.507 bonds (distance) P-C4' energy: -91.638 flat angles C4'-P-C4' energy: -126.777 flat angles P-C4'-P energy: -79.028 tors. eta vs tors. theta energy: -169.633 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1999.881044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.881044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.880890 (E_RNA) where: Base-Base interactions energy: -1440.254 where: short stacking energy: -593.575 Base-Backbone interact. energy: -3.184 local terms energy: -559.442110 where: bonds (distance) C4'-P energy: -88.819 bonds (distance) P-C4' energy: -124.008 flat angles C4'-P-C4' energy: -109.406 flat angles P-C4'-P energy: -79.381 tors. eta vs tors. theta energy: -157.829 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1988.979795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.979795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.517165 (E_RNA) where: Base-Base interactions energy: -1445.583 where: short stacking energy: -606.130 Base-Backbone interact. energy: 1.316 local terms energy: -550.249590 where: bonds (distance) C4'-P energy: -92.354 bonds (distance) P-C4' energy: -108.300 flat angles C4'-P-C4' energy: -123.409 flat angles P-C4'-P energy: -77.203 tors. eta vs tors. theta energy: -148.984 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1871.760401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.760401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.668549 (E_RNA) where: Base-Base interactions energy: -1362.601 where: short stacking energy: -573.967 Base-Backbone interact. energy: 1.675 local terms energy: -515.742754 where: bonds (distance) C4'-P energy: -97.500 bonds (distance) P-C4' energy: -101.418 flat angles C4'-P-C4' energy: -103.785 flat angles P-C4'-P energy: -72.537 tors. eta vs tors. theta energy: -140.502 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1793.173606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.173606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.730558 (E_RNA) where: Base-Base interactions energy: -1295.762 where: short stacking energy: -528.191 Base-Backbone interact. energy: -1.392 local terms energy: -499.576342 where: bonds (distance) C4'-P energy: -102.395 bonds (distance) P-C4' energy: -90.122 flat angles C4'-P-C4' energy: -112.238 flat angles P-C4'-P energy: -72.272 tors. eta vs tors. theta energy: -122.549 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: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1706.591769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.591769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.286332 (E_RNA) where: Base-Base interactions energy: -1233.425 where: short stacking energy: -506.036 Base-Backbone interact. energy: 0.154 local terms energy: -479.015442 where: bonds (distance) C4'-P energy: -83.605 bonds (distance) P-C4' energy: -92.591 flat angles C4'-P-C4' energy: -108.024 flat angles P-C4'-P energy: -67.627 tors. eta vs tors. theta energy: -127.168 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1565.689538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.689538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.700292 (E_RNA) where: Base-Base interactions energy: -1108.692 where: short stacking energy: -468.920 Base-Backbone interact. energy: -2.280 local terms energy: -465.727993 where: bonds (distance) C4'-P energy: -91.096 bonds (distance) P-C4' energy: -93.408 flat angles C4'-P-C4' energy: -99.749 flat angles P-C4'-P energy: -67.840 tors. eta vs tors. theta energy: -113.635 Dist. restrs. and SS energy: 11.011 (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: 265 Temperature: 1.350000 Total energy: -1522.475828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.475828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.260912 (E_RNA) where: Base-Base interactions energy: -1087.687 where: short stacking energy: -434.217 Base-Backbone interact. energy: 3.322 local terms energy: -448.896044 where: bonds (distance) C4'-P energy: -83.565 bonds (distance) P-C4' energy: -99.415 flat angles C4'-P-C4' energy: -95.611 flat angles P-C4'-P energy: -65.791 tors. eta vs tors. theta energy: -104.515 Dist. restrs. and SS energy: 10.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2199.298900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.298900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.231552 (E_RNA) where: Base-Base interactions energy: -1584.431 where: short stacking energy: -666.519 Base-Backbone interact. energy: -3.865 local terms energy: -612.935442 where: bonds (distance) C4'-P energy: -112.538 bonds (distance) P-C4' energy: -117.103 flat angles C4'-P-C4' energy: -127.346 flat angles P-C4'-P energy: -83.252 tors. eta vs tors. theta energy: -172.697 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2130.117412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.117412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.225401 (E_RNA) where: Base-Base interactions energy: -1539.998 where: short stacking energy: -661.942 Base-Backbone interact. energy: -1.314 local terms energy: -595.913720 where: bonds (distance) C4'-P energy: -108.084 bonds (distance) P-C4' energy: -104.270 flat angles C4'-P-C4' energy: -129.992 flat angles P-C4'-P energy: -81.940 tors. eta vs tors. theta energy: -171.628 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: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2094.766969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.766969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.578079 (E_RNA) where: Base-Base interactions energy: -1503.191 where: short stacking energy: -631.671 Base-Backbone interact. energy: -3.193 local terms energy: -597.193749 where: bonds (distance) C4'-P energy: -111.090 bonds (distance) P-C4' energy: -102.590 flat angles C4'-P-C4' energy: -126.371 flat angles P-C4'-P energy: -93.763 tors. eta vs tors. theta energy: -163.380 Dist. restrs. and SS energy: 8.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2016.507665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.507665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.309907 (E_RNA) where: Base-Base interactions energy: -1453.139 where: short stacking energy: -578.104 Base-Backbone interact. energy: -3.657 local terms energy: -563.513707 where: bonds (distance) C4'-P energy: -99.757 bonds (distance) P-C4' energy: -108.529 flat angles C4'-P-C4' energy: -123.078 flat angles P-C4'-P energy: -80.258 tors. eta vs tors. theta energy: -151.891 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1933.278854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.278854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.892320 (E_RNA) where: Base-Base interactions energy: -1382.973 where: short stacking energy: -591.454 Base-Backbone interact. energy: -2.594 local terms energy: -554.325427 where: bonds (distance) C4'-P energy: -89.318 bonds (distance) P-C4' energy: -113.870 flat angles C4'-P-C4' energy: -117.417 flat angles P-C4'-P energy: -67.053 tors. eta vs tors. theta energy: -166.667 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: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1899.542199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.542199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.741344 (E_RNA) where: Base-Base interactions energy: -1387.897 where: short stacking energy: -566.757 Base-Backbone interact. energy: 1.596 local terms energy: -520.440505 where: bonds (distance) C4'-P energy: -89.798 bonds (distance) P-C4' energy: -80.633 flat angles C4'-P-C4' energy: -114.041 flat angles P-C4'-P energy: -85.155 tors. eta vs tors. theta energy: -150.813 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1857.451575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.451575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.605573 (E_RNA) where: Base-Base interactions energy: -1350.016 where: short stacking energy: -544.504 Base-Backbone interact. energy: 1.626 local terms energy: -512.215471 where: bonds (distance) C4'-P energy: -93.671 bonds (distance) P-C4' energy: -95.501 flat angles C4'-P-C4' energy: -104.213 flat angles P-C4'-P energy: -79.422 tors. eta vs tors. theta energy: -139.408 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1684.559206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.559206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.185182 (E_RNA) where: Base-Base interactions energy: -1213.150 where: short stacking energy: -515.466 Base-Backbone interact. energy: -1.630 local terms energy: -475.405610 where: bonds (distance) C4'-P energy: -92.106 bonds (distance) P-C4' energy: -89.704 flat angles C4'-P-C4' energy: -108.482 flat angles P-C4'-P energy: -63.003 tors. eta vs tors. theta energy: -122.110 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: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1530.120559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.120559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.672288 (E_RNA) where: Base-Base interactions energy: -1083.643 where: short stacking energy: -466.941 Base-Backbone interact. energy: -0.600 local terms energy: -460.429357 where: bonds (distance) C4'-P energy: -86.837 bonds (distance) P-C4' energy: -99.661 flat angles C4'-P-C4' energy: -105.003 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -120.401 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: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1474.988398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.988398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.776421 (E_RNA) where: Base-Base interactions energy: -1087.857 where: short stacking energy: -439.203 Base-Backbone interact. energy: -2.710 local terms energy: -398.208912 where: bonds (distance) C4'-P energy: -78.248 bonds (distance) P-C4' energy: -84.314 flat angles C4'-P-C4' energy: -103.108 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -88.758 Dist. restrs. and SS energy: 13.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2190.012111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.012111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.109109 (E_RNA) where: Base-Base interactions energy: -1583.484 where: short stacking energy: -661.509 Base-Backbone interact. energy: -1.226 local terms energy: -607.399042 where: bonds (distance) C4'-P energy: -108.707 bonds (distance) P-C4' energy: -104.412 flat angles C4'-P-C4' energy: -134.087 flat angles P-C4'-P energy: -93.364 tors. eta vs tors. theta energy: -166.830 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2137.719666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.719666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.814613 (E_RNA) where: Base-Base interactions energy: -1543.694 where: short stacking energy: -660.662 Base-Backbone interact. energy: -2.304 local terms energy: -599.816373 where: bonds (distance) C4'-P energy: -117.417 bonds (distance) P-C4' energy: -116.216 flat angles C4'-P-C4' energy: -115.033 flat angles P-C4'-P energy: -78.640 tors. eta vs tors. theta energy: -172.509 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2061.019639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.019639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.658998 (E_RNA) where: Base-Base interactions energy: -1483.347 where: short stacking energy: -607.317 Base-Backbone interact. energy: -1.510 local terms energy: -586.801985 where: bonds (distance) C4'-P energy: -109.594 bonds (distance) P-C4' energy: -111.325 flat angles C4'-P-C4' energy: -123.056 flat angles P-C4'-P energy: -81.269 tors. eta vs tors. theta energy: -161.558 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1990.146561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.146561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.239027 (E_RNA) where: Base-Base interactions energy: -1447.103 where: short stacking energy: -598.254 Base-Backbone interact. energy: -1.924 local terms energy: -544.211836 where: bonds (distance) C4'-P energy: -91.254 bonds (distance) P-C4' energy: -91.505 flat angles C4'-P-C4' energy: -130.488 flat angles P-C4'-P energy: -80.754 tors. eta vs tors. theta energy: -150.210 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1954.367348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.367348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.782956 (E_RNA) where: Base-Base interactions energy: -1410.359 where: short stacking energy: -590.258 Base-Backbone interact. energy: -0.297 local terms energy: -547.127019 where: bonds (distance) C4'-P energy: -98.751 bonds (distance) P-C4' energy: -100.248 flat angles C4'-P-C4' energy: -110.547 flat angles P-C4'-P energy: -86.083 tors. eta vs tors. theta energy: -151.498 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: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1880.501545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.501545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.807501 (E_RNA) where: Base-Base interactions energy: -1365.798 where: short stacking energy: -548.304 Base-Backbone interact. energy: 5.944 local terms energy: -524.952805 where: bonds (distance) C4'-P energy: -83.220 bonds (distance) P-C4' energy: -113.451 flat angles C4'-P-C4' energy: -122.413 flat angles P-C4'-P energy: -63.896 tors. eta vs tors. theta energy: -141.973 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: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1862.030977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.030977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.808657 (E_RNA) where: Base-Base interactions energy: -1348.269 where: short stacking energy: -555.338 Base-Backbone interact. energy: -1.713 local terms energy: -516.826766 where: bonds (distance) C4'-P energy: -97.246 bonds (distance) P-C4' energy: -92.272 flat angles C4'-P-C4' energy: -109.339 flat angles P-C4'-P energy: -67.403 tors. eta vs tors. theta energy: -150.567 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1671.499896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.499896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.017121 (E_RNA) where: Base-Base interactions energy: -1202.580 where: short stacking energy: -501.230 Base-Backbone interact. energy: 0.139 local terms energy: -479.575945 where: bonds (distance) C4'-P energy: -94.337 bonds (distance) P-C4' energy: -89.951 flat angles C4'-P-C4' energy: -102.665 flat angles P-C4'-P energy: -74.704 tors. eta vs tors. theta energy: -117.918 Dist. restrs. and SS energy: 10.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1556.536191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.536191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.094601 (E_RNA) where: Base-Base interactions energy: -1080.525 where: short stacking energy: -451.021 Base-Backbone interact. energy: 1.248 local terms energy: -486.817531 where: bonds (distance) C4'-P energy: -91.374 bonds (distance) P-C4' energy: -99.198 flat angles C4'-P-C4' energy: -101.312 flat angles P-C4'-P energy: -76.629 tors. eta vs tors. theta energy: -118.305 Dist. restrs. and SS energy: 9.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1490.944241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.944241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.443886 (E_RNA) where: Base-Base interactions energy: -1069.986 where: short stacking energy: -453.899 Base-Backbone interact. energy: 5.096 local terms energy: -437.554308 where: bonds (distance) C4'-P energy: -77.902 bonds (distance) P-C4' energy: -96.606 flat angles C4'-P-C4' energy: -88.275 flat angles P-C4'-P energy: -60.580 tors. eta vs tors. theta energy: -114.190 Dist. restrs. and SS energy: 11.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2189.116751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.116751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.809869 (E_RNA) where: Base-Base interactions energy: -1579.530 where: short stacking energy: -642.833 Base-Backbone interact. energy: -2.332 local terms energy: -608.948148 where: bonds (distance) C4'-P energy: -107.533 bonds (distance) P-C4' energy: -115.206 flat angles C4'-P-C4' energy: -129.535 flat angles P-C4'-P energy: -82.199 tors. eta vs tors. theta energy: -174.476 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: 268 Temperature: 0.950000 Total energy: -2107.319435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.319435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.645790 (E_RNA) where: Base-Base interactions energy: -1520.206 where: short stacking energy: -630.028 Base-Backbone interact. energy: -1.359 local terms energy: -590.080710 where: bonds (distance) C4'-P energy: -108.153 bonds (distance) P-C4' energy: -105.109 flat angles C4'-P-C4' energy: -118.804 flat angles P-C4'-P energy: -87.455 tors. eta vs tors. theta energy: -170.560 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: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2050.820997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.820997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.724665 (E_RNA) where: Base-Base interactions energy: -1497.293 where: short stacking energy: -611.463 Base-Backbone interact. energy: 0.757 local terms energy: -563.189198 where: bonds (distance) C4'-P energy: -95.786 bonds (distance) P-C4' energy: -99.470 flat angles C4'-P-C4' energy: -119.202 flat angles P-C4'-P energy: -85.549 tors. eta vs tors. theta energy: -163.183 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: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2008.501952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.501952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.749879 (E_RNA) where: Base-Base interactions energy: -1445.338 where: short stacking energy: -617.953 Base-Backbone interact. energy: -1.357 local terms energy: -565.054105 where: bonds (distance) C4'-P energy: -101.868 bonds (distance) P-C4' energy: -99.037 flat angles C4'-P-C4' energy: -123.448 flat angles P-C4'-P energy: -85.763 tors. eta vs tors. theta energy: -154.938 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: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1925.583168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.583168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.907260 (E_RNA) where: Base-Base interactions energy: -1372.469 where: short stacking energy: -580.251 Base-Backbone interact. energy: 2.141 local terms energy: -557.579089 where: bonds (distance) C4'-P energy: -104.783 bonds (distance) P-C4' energy: -96.441 flat angles C4'-P-C4' energy: -119.403 flat angles P-C4'-P energy: -76.916 tors. eta vs tors. theta energy: -160.035 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1908.310849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.310849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.437400 (E_RNA) where: Base-Base interactions energy: -1386.262 where: short stacking energy: -564.277 Base-Backbone interact. energy: -1.671 local terms energy: -522.505303 where: bonds (distance) C4'-P energy: -93.522 bonds (distance) P-C4' energy: -92.017 flat angles C4'-P-C4' energy: -119.141 flat angles P-C4'-P energy: -65.896 tors. eta vs tors. theta energy: -151.929 Dist. restrs. and SS energy: 2.127 (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: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1853.396232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.396232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.473028 (E_RNA) where: Base-Base interactions energy: -1364.748 where: short stacking energy: -548.576 Base-Backbone interact. energy: 6.513 local terms energy: -498.237501 where: bonds (distance) C4'-P energy: -90.987 bonds (distance) P-C4' energy: -81.958 flat angles C4'-P-C4' energy: -111.872 flat angles P-C4'-P energy: -65.732 tors. eta vs tors. theta energy: -147.689 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1670.849987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.849987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.784986 (E_RNA) where: Base-Base interactions energy: -1200.941 where: short stacking energy: -492.132 Base-Backbone interact. energy: -1.397 local terms energy: -472.446783 where: bonds (distance) C4'-P energy: -81.349 bonds (distance) P-C4' energy: -112.083 flat angles C4'-P-C4' energy: -99.969 flat angles P-C4'-P energy: -56.951 tors. eta vs tors. theta energy: -122.095 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: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1597.380929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.380929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.261503 (E_RNA) where: Base-Base interactions energy: -1157.651 where: short stacking energy: -486.986 Base-Backbone interact. energy: -0.519 local terms energy: -452.091949 where: bonds (distance) C4'-P energy: -88.640 bonds (distance) P-C4' energy: -86.284 flat angles C4'-P-C4' energy: -90.993 flat angles P-C4'-P energy: -77.063 tors. eta vs tors. theta energy: -109.112 Dist. restrs. and SS energy: 12.881 (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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1488.250339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.250339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.094038 (E_RNA) where: Base-Base interactions energy: -1091.278 where: short stacking energy: -449.745 Base-Backbone interact. energy: 1.797 local terms energy: -413.612821 where: bonds (distance) C4'-P energy: -71.763 bonds (distance) P-C4' energy: -82.789 flat angles C4'-P-C4' energy: -109.579 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -102.917 Dist. restrs. and SS energy: 14.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2217.707208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.707208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.301200 (E_RNA) where: Base-Base interactions energy: -1591.171 where: short stacking energy: -668.088 Base-Backbone interact. energy: -4.066 local terms energy: -624.064507 where: bonds (distance) C4'-P energy: -114.006 bonds (distance) P-C4' energy: -109.441 flat angles C4'-P-C4' energy: -134.753 flat angles P-C4'-P energy: -86.233 tors. eta vs tors. theta energy: -179.632 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2111.411010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.411010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.252830 (E_RNA) where: Base-Base interactions energy: -1501.410 where: short stacking energy: -625.079 Base-Backbone interact. energy: -1.591 local terms energy: -615.251055 where: bonds (distance) C4'-P energy: -116.430 bonds (distance) P-C4' energy: -114.589 flat angles C4'-P-C4' energy: -125.571 flat angles P-C4'-P energy: -91.209 tors. eta vs tors. theta energy: -167.452 Dist. restrs. and SS energy: 6.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2056.916137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.916137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.512330 (E_RNA) where: Base-Base interactions energy: -1504.930 where: short stacking energy: -591.313 Base-Backbone interact. energy: -1.897 local terms energy: -556.685415 where: bonds (distance) C4'-P energy: -109.567 bonds (distance) P-C4' energy: -108.025 flat angles C4'-P-C4' energy: -113.662 flat angles P-C4'-P energy: -67.072 tors. eta vs tors. theta energy: -158.359 Dist. restrs. and SS energy: 6.596 (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: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2011.400022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.400022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.647845 (E_RNA) where: Base-Base interactions energy: -1489.123 where: short stacking energy: -601.487 Base-Backbone interact. energy: 3.586 local terms energy: -529.111474 where: bonds (distance) C4'-P energy: -112.007 bonds (distance) P-C4' energy: -90.961 flat angles C4'-P-C4' energy: -104.847 flat angles P-C4'-P energy: -67.167 tors. eta vs tors. theta energy: -154.130 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: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1939.392977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.392977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.657779 (E_RNA) where: Base-Base interactions energy: -1404.691 where: short stacking energy: -586.553 Base-Backbone interact. energy: -6.096 local terms energy: -535.870758 where: bonds (distance) C4'-P energy: -93.584 bonds (distance) P-C4' energy: -96.268 flat angles C4'-P-C4' energy: -110.086 flat angles P-C4'-P energy: -81.107 tors. eta vs tors. theta energy: -154.825 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1884.163637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.163637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.575448 (E_RNA) where: Base-Base interactions energy: -1351.603 where: short stacking energy: -557.319 Base-Backbone interact. energy: -1.615 local terms energy: -536.357304 where: bonds (distance) C4'-P energy: -91.720 bonds (distance) P-C4' energy: -101.807 flat angles C4'-P-C4' energy: -115.360 flat angles P-C4'-P energy: -77.116 tors. eta vs tors. theta energy: -150.354 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1809.666201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.666201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.743623 (E_RNA) where: Base-Base interactions energy: -1310.197 where: short stacking energy: -535.695 Base-Backbone interact. energy: -2.211 local terms energy: -501.335892 where: bonds (distance) C4'-P energy: -94.917 bonds (distance) P-C4' energy: -104.240 flat angles C4'-P-C4' energy: -97.345 flat angles P-C4'-P energy: -74.883 tors. eta vs tors. theta energy: -129.951 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1682.014055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.014055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.545248 (E_RNA) where: Base-Base interactions energy: -1227.947 where: short stacking energy: -496.711 Base-Backbone interact. energy: -2.547 local terms energy: -459.051994 where: bonds (distance) C4'-P energy: -75.806 bonds (distance) P-C4' energy: -97.058 flat angles C4'-P-C4' energy: -107.389 flat angles P-C4'-P energy: -67.365 tors. eta vs tors. theta energy: -111.434 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: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1559.727421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.727421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.530992 (E_RNA) where: Base-Base interactions energy: -1129.114 where: short stacking energy: -475.197 Base-Backbone interact. energy: -0.535 local terms energy: -435.882403 where: bonds (distance) C4'-P energy: -77.017 bonds (distance) P-C4' energy: -81.502 flat angles C4'-P-C4' energy: -100.875 flat angles P-C4'-P energy: -72.797 tors. eta vs tors. theta energy: -103.691 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1491.286608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.286608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.344858 (E_RNA) where: Base-Base interactions energy: -1072.331 where: short stacking energy: -423.693 Base-Backbone interact. energy: 8.247 local terms energy: -440.261109 where: bonds (distance) C4'-P energy: -74.366 bonds (distance) P-C4' energy: -84.192 flat angles C4'-P-C4' energy: -114.561 flat angles P-C4'-P energy: -64.910 tors. eta vs tors. theta energy: -102.232 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: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2227.540279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.540279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.298038 (E_RNA) where: Base-Base interactions energy: -1589.068 where: short stacking energy: -673.481 Base-Backbone interact. energy: -3.228 local terms energy: -638.002307 where: bonds (distance) C4'-P energy: -116.735 bonds (distance) P-C4' energy: -113.817 flat angles C4'-P-C4' energy: -123.510 flat angles P-C4'-P energy: -105.063 tors. eta vs tors. theta energy: -178.878 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2136.781463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.781463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.634859 (E_RNA) where: Base-Base interactions energy: -1529.341 where: short stacking energy: -632.788 Base-Backbone interact. energy: -2.847 local terms energy: -607.447697 where: bonds (distance) C4'-P energy: -99.871 bonds (distance) P-C4' energy: -114.770 flat angles C4'-P-C4' energy: -125.560 flat angles P-C4'-P energy: -90.844 tors. eta vs tors. theta energy: -176.402 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: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2051.516921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.516921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.859843 (E_RNA) where: Base-Base interactions energy: -1493.692 where: short stacking energy: -609.119 Base-Backbone interact. energy: -1.494 local terms energy: -562.674332 where: bonds (distance) C4'-P energy: -90.076 bonds (distance) P-C4' energy: -107.928 flat angles C4'-P-C4' energy: -130.178 flat angles P-C4'-P energy: -82.525 tors. eta vs tors. theta energy: -151.968 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2009.914187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.914187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.109096 (E_RNA) where: Base-Base interactions energy: -1472.979 where: short stacking energy: -581.125 Base-Backbone interact. energy: -1.591 local terms energy: -540.539644 where: bonds (distance) C4'-P energy: -99.011 bonds (distance) P-C4' energy: -103.001 flat angles C4'-P-C4' energy: -118.465 flat angles P-C4'-P energy: -77.657 tors. eta vs tors. theta energy: -142.406 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1932.073946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.073946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.340806 (E_RNA) where: Base-Base interactions energy: -1403.618 where: short stacking energy: -568.729 Base-Backbone interact. energy: -3.421 local terms energy: -534.302322 where: bonds (distance) C4'-P energy: -109.966 bonds (distance) P-C4' energy: -99.219 flat angles C4'-P-C4' energy: -103.856 flat angles P-C4'-P energy: -70.441 tors. eta vs tors. theta energy: -150.820 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1909.061747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.061747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.239877 (E_RNA) where: Base-Base interactions energy: -1352.622 where: short stacking energy: -556.177 Base-Backbone interact. energy: -5.191 local terms energy: -561.426030 where: bonds (distance) C4'-P energy: -104.185 bonds (distance) P-C4' energy: -101.758 flat angles C4'-P-C4' energy: -119.562 flat angles P-C4'-P energy: -74.176 tors. eta vs tors. theta energy: -161.746 Dist. restrs. and SS energy: 10.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1832.699452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.699452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.262830 (E_RNA) where: Base-Base interactions energy: -1323.849 where: short stacking energy: -538.837 Base-Backbone interact. energy: -2.909 local terms energy: -511.505283 where: bonds (distance) C4'-P energy: -79.181 bonds (distance) P-C4' energy: -111.643 flat angles C4'-P-C4' energy: -117.560 flat angles P-C4'-P energy: -67.282 tors. eta vs tors. theta energy: -135.840 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1645.363909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.363909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.190790 (E_RNA) where: Base-Base interactions energy: -1187.042 where: short stacking energy: -479.309 Base-Backbone interact. energy: -0.891 local terms energy: -463.256877 where: bonds (distance) C4'-P energy: -85.504 bonds (distance) P-C4' energy: -111.536 flat angles C4'-P-C4' energy: -89.217 flat angles P-C4'-P energy: -76.704 tors. eta vs tors. theta energy: -100.296 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1566.506311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.506311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.930141 (E_RNA) where: Base-Base interactions energy: -1148.711 where: short stacking energy: -465.765 Base-Backbone interact. energy: 1.990 local terms energy: -428.209701 where: bonds (distance) C4'-P energy: -83.109 bonds (distance) P-C4' energy: -99.433 flat angles C4'-P-C4' energy: -103.456 flat angles P-C4'-P energy: -46.569 tors. eta vs tors. theta energy: -95.643 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: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1480.471698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.471698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.877672 (E_RNA) where: Base-Base interactions energy: -1073.106 where: short stacking energy: -423.697 Base-Backbone interact. energy: -2.997 local terms energy: -422.774761 where: bonds (distance) C4'-P energy: -90.220 bonds (distance) P-C4' energy: -81.062 flat angles C4'-P-C4' energy: -107.297 flat angles P-C4'-P energy: -53.507 tors. eta vs tors. theta energy: -90.689 Dist. restrs. and SS energy: 18.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2199.430797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.430797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.399238 (E_RNA) where: Base-Base interactions energy: -1575.593 where: short stacking energy: -659.527 Base-Backbone interact. energy: -4.374 local terms energy: -622.431980 where: bonds (distance) C4'-P energy: -108.059 bonds (distance) P-C4' energy: -113.979 flat angles C4'-P-C4' energy: -134.402 flat angles P-C4'-P energy: -94.403 tors. eta vs tors. theta energy: -171.588 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2132.486112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.486112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.315891 (E_RNA) where: Base-Base interactions energy: -1549.495 where: short stacking energy: -641.071 Base-Backbone interact. energy: -2.133 local terms energy: -584.687562 where: bonds (distance) C4'-P energy: -110.170 bonds (distance) P-C4' energy: -101.958 flat angles C4'-P-C4' energy: -116.496 flat angles P-C4'-P energy: -73.137 tors. eta vs tors. theta energy: -182.927 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2047.238215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.238215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.412428 (E_RNA) where: Base-Base interactions energy: -1467.839 where: short stacking energy: -585.440 Base-Backbone interact. energy: -0.109 local terms energy: -583.463844 where: bonds (distance) C4'-P energy: -102.241 bonds (distance) P-C4' energy: -114.930 flat angles C4'-P-C4' energy: -119.884 flat angles P-C4'-P energy: -91.541 tors. eta vs tors. theta energy: -154.867 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2018.428378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.428378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.195897 (E_RNA) where: Base-Base interactions energy: -1477.865 where: short stacking energy: -603.732 Base-Backbone interact. energy: -2.993 local terms energy: -546.338341 where: bonds (distance) C4'-P energy: -91.466 bonds (distance) P-C4' energy: -101.740 flat angles C4'-P-C4' energy: -122.455 flat angles P-C4'-P energy: -69.811 tors. eta vs tors. theta energy: -160.867 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1917.952043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.952043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.406552 (E_RNA) where: Base-Base interactions energy: -1372.880 where: short stacking energy: -566.206 Base-Backbone interact. energy: -0.788 local terms energy: -557.738525 where: bonds (distance) C4'-P energy: -94.010 bonds (distance) P-C4' energy: -111.210 flat angles C4'-P-C4' energy: -117.869 flat angles P-C4'-P energy: -83.179 tors. eta vs tors. theta energy: -151.471 Dist. restrs. and SS energy: 13.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1891.710005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.710005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.885382 (E_RNA) where: Base-Base interactions energy: -1382.148 where: short stacking energy: -539.484 Base-Backbone interact. energy: 2.448 local terms energy: -517.185371 where: bonds (distance) C4'-P energy: -94.285 bonds (distance) P-C4' energy: -93.773 flat angles C4'-P-C4' energy: -116.799 flat angles P-C4'-P energy: -66.782 tors. eta vs tors. theta energy: -145.546 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1836.840394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.840394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.955086 (E_RNA) where: Base-Base interactions energy: -1359.711 where: short stacking energy: -541.815 Base-Backbone interact. energy: -1.853 local terms energy: -482.391391 where: bonds (distance) C4'-P energy: -84.336 bonds (distance) P-C4' energy: -83.649 flat angles C4'-P-C4' energy: -110.512 flat angles P-C4'-P energy: -69.178 tors. eta vs tors. theta energy: -134.716 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1620.869336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.869336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.994845 (E_RNA) where: Base-Base interactions energy: -1143.903 where: short stacking energy: -467.132 Base-Backbone interact. energy: -1.425 local terms energy: -491.667332 where: bonds (distance) C4'-P energy: -89.361 bonds (distance) P-C4' energy: -92.002 flat angles C4'-P-C4' energy: -100.775 flat angles P-C4'-P energy: -81.547 tors. eta vs tors. theta energy: -127.983 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: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1591.284181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.284181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.714249 (E_RNA) where: Base-Base interactions energy: -1128.079 where: short stacking energy: -465.371 Base-Backbone interact. energy: -0.347 local terms energy: -469.287657 where: bonds (distance) C4'-P energy: -93.356 bonds (distance) P-C4' energy: -98.847 flat angles C4'-P-C4' energy: -103.534 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -125.238 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1484.118734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.118734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.894439 (E_RNA) where: Base-Base interactions energy: -1056.955 where: short stacking energy: -424.276 Base-Backbone interact. energy: 6.165 local terms energy: -448.104806 where: bonds (distance) C4'-P energy: -87.135 bonds (distance) P-C4' energy: -111.117 flat angles C4'-P-C4' energy: -87.906 flat angles P-C4'-P energy: -66.925 tors. eta vs tors. theta energy: -95.021 Dist. restrs. and SS energy: 14.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2214.327300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.327300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.503814 (E_RNA) where: Base-Base interactions energy: -1576.388 where: short stacking energy: -663.567 Base-Backbone interact. energy: -4.115 local terms energy: -636.000250 where: bonds (distance) C4'-P energy: -119.534 bonds (distance) P-C4' energy: -104.282 flat angles C4'-P-C4' energy: -136.803 flat angles P-C4'-P energy: -93.706 tors. eta vs tors. theta energy: -181.675 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2148.490422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.490422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.685160 (E_RNA) where: Base-Base interactions energy: -1526.478 where: short stacking energy: -651.131 Base-Backbone interact. energy: -2.671 local terms energy: -622.536508 where: bonds (distance) C4'-P energy: -111.289 bonds (distance) P-C4' energy: -119.458 flat angles C4'-P-C4' energy: -130.197 flat angles P-C4'-P energy: -84.882 tors. eta vs tors. theta energy: -176.711 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2065.185280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.185280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.492711 (E_RNA) where: Base-Base interactions energy: -1503.315 where: short stacking energy: -588.833 Base-Backbone interact. energy: -3.457 local terms energy: -561.720752 where: bonds (distance) C4'-P energy: -111.752 bonds (distance) P-C4' energy: -106.197 flat angles C4'-P-C4' energy: -112.215 flat angles P-C4'-P energy: -81.355 tors. eta vs tors. theta energy: -150.202 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2025.075437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.075437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.339073 (E_RNA) where: Base-Base interactions energy: -1474.045 where: short stacking energy: -596.808 Base-Backbone interact. energy: -2.571 local terms energy: -554.722928 where: bonds (distance) C4'-P energy: -104.502 bonds (distance) P-C4' energy: -104.452 flat angles C4'-P-C4' energy: -114.505 flat angles P-C4'-P energy: -65.386 tors. eta vs tors. theta energy: -165.878 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1892.254021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.254021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.797200 (E_RNA) where: Base-Base interactions energy: -1378.103 where: short stacking energy: -549.182 Base-Backbone interact. energy: -1.810 local terms energy: -517.884483 where: bonds (distance) C4'-P energy: -91.208 bonds (distance) P-C4' energy: -96.892 flat angles C4'-P-C4' energy: -120.997 flat angles P-C4'-P energy: -72.735 tors. eta vs tors. theta energy: -136.053 Dist. restrs. and SS energy: 5.543 (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: 272 Temperature: 1.150000 Total energy: -1946.139086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.139086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.633981 (E_RNA) where: Base-Base interactions energy: -1379.910 where: short stacking energy: -569.243 Base-Backbone interact. energy: 0.625 local terms energy: -574.348808 where: bonds (distance) C4'-P energy: -100.679 bonds (distance) P-C4' energy: -110.024 flat angles C4'-P-C4' energy: -120.307 flat angles P-C4'-P energy: -84.181 tors. eta vs tors. theta energy: -159.157 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: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1832.312330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.312330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.857650 (E_RNA) where: Base-Base interactions energy: -1352.458 where: short stacking energy: -537.945 Base-Backbone interact. energy: 2.474 local terms energy: -488.873709 where: bonds (distance) C4'-P energy: -95.045 bonds (distance) P-C4' energy: -91.085 flat angles C4'-P-C4' energy: -114.661 flat angles P-C4'-P energy: -53.428 tors. eta vs tors. theta energy: -134.655 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: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1660.435248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.435248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.835729 (E_RNA) where: Base-Base interactions energy: -1147.007 where: short stacking energy: -462.079 Base-Backbone interact. energy: -0.534 local terms energy: -522.294626 where: bonds (distance) C4'-P energy: -112.444 bonds (distance) P-C4' energy: -105.806 flat angles C4'-P-C4' energy: -104.436 flat angles P-C4'-P energy: -76.129 tors. eta vs tors. theta energy: -123.478 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1601.746116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.746116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.808097 (E_RNA) where: Base-Base interactions energy: -1194.830 where: short stacking energy: -492.479 Base-Backbone interact. energy: -1.358 local terms energy: -412.620202 where: bonds (distance) C4'-P energy: -67.086 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -110.828 flat angles P-C4'-P energy: -59.928 tors. eta vs tors. theta energy: -115.788 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1456.549071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.549071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.369753 (E_RNA) where: Base-Base interactions energy: -1075.609 where: short stacking energy: -424.333 Base-Backbone interact. energy: 3.186 local terms energy: -393.946523 where: bonds (distance) C4'-P energy: -74.987 bonds (distance) P-C4' energy: -80.674 flat angles C4'-P-C4' energy: -88.022 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -108.220 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: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2217.460823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.460823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.949162 (E_RNA) where: Base-Base interactions energy: -1607.607 where: short stacking energy: -668.335 Base-Backbone interact. energy: 0.322 local terms energy: -611.664530 where: bonds (distance) C4'-P energy: -116.332 bonds (distance) P-C4' energy: -104.164 flat angles C4'-P-C4' energy: -126.127 flat angles P-C4'-P energy: -96.196 tors. eta vs tors. theta energy: -168.845 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: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2140.481009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.481009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.569238 (E_RNA) where: Base-Base interactions energy: -1521.519 where: short stacking energy: -636.244 Base-Backbone interact. energy: 0.563 local terms energy: -621.612698 where: bonds (distance) C4'-P energy: -105.394 bonds (distance) P-C4' energy: -117.504 flat angles C4'-P-C4' energy: -131.324 flat angles P-C4'-P energy: -94.270 tors. eta vs tors. theta energy: -173.121 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2054.346585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.346585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.852852 (E_RNA) where: Base-Base interactions energy: -1504.517 where: short stacking energy: -613.523 Base-Backbone interact. energy: -3.630 local terms energy: -550.706348 where: bonds (distance) C4'-P energy: -96.241 bonds (distance) P-C4' energy: -116.252 flat angles C4'-P-C4' energy: -103.520 flat angles P-C4'-P energy: -84.928 tors. eta vs tors. theta energy: -149.766 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: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2046.508421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.508421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.860222 (E_RNA) where: Base-Base interactions energy: -1493.349 where: short stacking energy: -617.059 Base-Backbone interact. energy: -0.845 local terms energy: -560.665625 where: bonds (distance) C4'-P energy: -103.258 bonds (distance) P-C4' energy: -99.795 flat angles C4'-P-C4' energy: -121.850 flat angles P-C4'-P energy: -72.271 tors. eta vs tors. theta energy: -163.492 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1905.425042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.425042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.537512 (E_RNA) where: Base-Base interactions energy: -1372.613 where: short stacking energy: -553.938 Base-Backbone interact. energy: 0.785 local terms energy: -538.710021 where: bonds (distance) C4'-P energy: -96.032 bonds (distance) P-C4' energy: -107.827 flat angles C4'-P-C4' energy: -117.200 flat angles P-C4'-P energy: -71.271 tors. eta vs tors. theta energy: -146.381 Dist. restrs. and SS energy: 5.112 (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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1908.394988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.394988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.822710 (E_RNA) where: Base-Base interactions energy: -1401.937 where: short stacking energy: -584.993 Base-Backbone interact. energy: -0.939 local terms energy: -511.946886 where: bonds (distance) C4'-P energy: -92.237 bonds (distance) P-C4' energy: -83.839 flat angles C4'-P-C4' energy: -109.100 flat angles P-C4'-P energy: -68.810 tors. eta vs tors. theta energy: -157.962 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: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1815.449756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.449756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.137665 (E_RNA) where: Base-Base interactions energy: -1320.484 where: short stacking energy: -550.569 Base-Backbone interact. energy: 1.766 local terms energy: -500.419503 where: bonds (distance) C4'-P energy: -109.010 bonds (distance) P-C4' energy: -84.075 flat angles C4'-P-C4' energy: -100.787 flat angles P-C4'-P energy: -65.448 tors. eta vs tors. theta energy: -141.100 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1662.437841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.437841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.793050 (E_RNA) where: Base-Base interactions energy: -1177.942 where: short stacking energy: -449.445 Base-Backbone interact. energy: -3.093 local terms energy: -488.758000 where: bonds (distance) C4'-P energy: -99.817 bonds (distance) P-C4' energy: -101.116 flat angles C4'-P-C4' energy: -106.594 flat angles P-C4'-P energy: -67.464 tors. eta vs tors. theta energy: -113.768 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1605.338911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.338911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.650325 (E_RNA) where: Base-Base interactions energy: -1161.698 where: short stacking energy: -489.871 Base-Backbone interact. energy: -0.526 local terms energy: -449.426171 where: bonds (distance) C4'-P energy: -78.159 bonds (distance) P-C4' energy: -87.801 flat angles C4'-P-C4' energy: -111.278 flat angles P-C4'-P energy: -55.073 tors. eta vs tors. theta energy: -117.115 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1461.488370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.488370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.748607 (E_RNA) where: Base-Base interactions energy: -1069.900 where: short stacking energy: -438.304 Base-Backbone interact. energy: 5.675 local terms energy: -411.524064 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -103.405 flat angles C4'-P-C4' energy: -105.202 flat angles P-C4'-P energy: -45.230 tors. eta vs tors. theta energy: -101.133 Dist. restrs. and SS energy: 14.260 (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: 274 Temperature: 0.900000 Total energy: -2196.553753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.553753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.626197 (E_RNA) where: Base-Base interactions energy: -1580.435 where: short stacking energy: -671.068 Base-Backbone interact. energy: -0.942 local terms energy: -616.249387 where: bonds (distance) C4'-P energy: -112.033 bonds (distance) P-C4' energy: -115.907 flat angles C4'-P-C4' energy: -137.824 flat angles P-C4'-P energy: -82.186 tors. eta vs tors. theta energy: -168.300 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2123.409882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.409882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.082079 (E_RNA) where: Base-Base interactions energy: -1526.800 where: short stacking energy: -636.987 Base-Backbone interact. energy: -1.402 local terms energy: -598.879751 where: bonds (distance) C4'-P energy: -119.086 bonds (distance) P-C4' energy: -106.376 flat angles C4'-P-C4' energy: -117.361 flat angles P-C4'-P energy: -84.538 tors. eta vs tors. theta energy: -171.517 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: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2055.098151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.098151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.630243 (E_RNA) where: Base-Base interactions energy: -1477.020 where: short stacking energy: -583.927 Base-Backbone interact. energy: -1.920 local terms energy: -577.690507 where: bonds (distance) C4'-P energy: -104.948 bonds (distance) P-C4' energy: -116.696 flat angles C4'-P-C4' energy: -123.415 flat angles P-C4'-P energy: -88.472 tors. eta vs tors. theta energy: -144.159 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2048.574244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.574244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.883827 (E_RNA) where: Base-Base interactions energy: -1516.106 where: short stacking energy: -624.104 Base-Backbone interact. energy: 3.147 local terms energy: -543.925811 where: bonds (distance) C4'-P energy: -82.610 bonds (distance) P-C4' energy: -98.489 flat angles C4'-P-C4' energy: -111.344 flat angles P-C4'-P energy: -86.746 tors. eta vs tors. theta energy: -164.736 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1927.995941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.995941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.906452 (E_RNA) where: Base-Base interactions energy: -1382.626 where: short stacking energy: -582.208 Base-Backbone interact. energy: -1.531 local terms energy: -547.750150 where: bonds (distance) C4'-P energy: -108.283 bonds (distance) P-C4' energy: -94.303 flat angles C4'-P-C4' energy: -120.370 flat angles P-C4'-P energy: -74.529 tors. eta vs tors. theta energy: -150.265 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1906.349893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.349893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.356115 (E_RNA) where: Base-Base interactions energy: -1373.756 where: short stacking energy: -588.264 Base-Backbone interact. energy: 1.700 local terms energy: -539.299881 where: bonds (distance) C4'-P energy: -84.492 bonds (distance) P-C4' energy: -98.336 flat angles C4'-P-C4' energy: -110.390 flat angles P-C4'-P energy: -79.828 tors. eta vs tors. theta energy: -166.254 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1817.392945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.392945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.035711 (E_RNA) where: Base-Base interactions energy: -1321.575 where: short stacking energy: -562.257 Base-Backbone interact. energy: -1.862 local terms energy: -498.599240 where: bonds (distance) C4'-P energy: -85.451 bonds (distance) P-C4' energy: -93.025 flat angles C4'-P-C4' energy: -102.686 flat angles P-C4'-P energy: -71.835 tors. eta vs tors. theta energy: -145.602 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1662.950919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.950919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.601954 (E_RNA) where: Base-Base interactions energy: -1232.760 where: short stacking energy: -496.313 Base-Backbone interact. energy: 0.774 local terms energy: -434.616134 where: bonds (distance) C4'-P energy: -80.565 bonds (distance) P-C4' energy: -68.252 flat angles C4'-P-C4' energy: -105.902 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -128.010 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1634.817104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.817104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.238474 (E_RNA) where: Base-Base interactions energy: -1169.001 where: short stacking energy: -515.407 Base-Backbone interact. energy: 3.722 local terms energy: -473.958959 where: bonds (distance) C4'-P energy: -87.741 bonds (distance) P-C4' energy: -82.069 flat angles C4'-P-C4' energy: -105.807 flat angles P-C4'-P energy: -66.982 tors. eta vs tors. theta energy: -131.360 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1447.175985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.175985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.616719 (E_RNA) where: Base-Base interactions energy: -1027.147 where: short stacking energy: -443.161 Base-Backbone interact. energy: -2.366 local terms energy: -431.103347 where: bonds (distance) C4'-P energy: -86.754 bonds (distance) P-C4' energy: -80.201 flat angles C4'-P-C4' energy: -107.608 flat angles P-C4'-P energy: -69.710 tors. eta vs tors. theta energy: -86.831 Dist. restrs. and SS energy: 13.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2219.548651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.548651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.164653 (E_RNA) where: Base-Base interactions energy: -1601.334 where: short stacking energy: -664.579 Base-Backbone interact. energy: 1.980 local terms energy: -622.811260 where: bonds (distance) C4'-P energy: -118.077 bonds (distance) P-C4' energy: -108.403 flat angles C4'-P-C4' energy: -128.544 flat angles P-C4'-P energy: -89.826 tors. eta vs tors. theta energy: -177.962 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: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2119.362051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.362051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.841121 (E_RNA) where: Base-Base interactions energy: -1547.007 where: short stacking energy: -628.802 Base-Backbone interact. energy: -1.366 local terms energy: -575.467873 where: bonds (distance) C4'-P energy: -92.294 bonds (distance) P-C4' energy: -104.669 flat angles C4'-P-C4' energy: -121.088 flat angles P-C4'-P energy: -84.722 tors. eta vs tors. theta energy: -172.696 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2040.113194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.113194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.932016 (E_RNA) where: Base-Base interactions energy: -1471.506 where: short stacking energy: -610.689 Base-Backbone interact. energy: 0.952 local terms energy: -572.377192 where: bonds (distance) C4'-P energy: -102.709 bonds (distance) P-C4' energy: -106.578 flat angles C4'-P-C4' energy: -124.960 flat angles P-C4'-P energy: -86.466 tors. eta vs tors. theta energy: -151.664 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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2033.151371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.151371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.703809 (E_RNA) where: Base-Base interactions energy: -1499.152 where: short stacking energy: -613.622 Base-Backbone interact. energy: -0.322 local terms energy: -544.229062 where: bonds (distance) C4'-P energy: -91.388 bonds (distance) P-C4' energy: -90.619 flat angles C4'-P-C4' energy: -127.053 flat angles P-C4'-P energy: -67.176 tors. eta vs tors. theta energy: -167.994 Dist. restrs. and SS energy: 10.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1925.522987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.522987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.851858 (E_RNA) where: Base-Base interactions energy: -1407.633 where: short stacking energy: -579.407 Base-Backbone interact. energy: -0.991 local terms energy: -522.227726 where: bonds (distance) C4'-P energy: -76.173 bonds (distance) P-C4' energy: -104.265 flat angles C4'-P-C4' energy: -101.373 flat angles P-C4'-P energy: -91.317 tors. eta vs tors. theta energy: -149.100 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: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1900.405888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.405888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.983637 (E_RNA) where: Base-Base interactions energy: -1368.661 where: short stacking energy: -562.499 Base-Backbone interact. energy: -2.749 local terms energy: -533.574544 where: bonds (distance) C4'-P energy: -98.776 bonds (distance) P-C4' energy: -91.998 flat angles C4'-P-C4' energy: -103.253 flat angles P-C4'-P energy: -85.327 tors. eta vs tors. theta energy: -154.220 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1790.840936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.840936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.402104 (E_RNA) where: Base-Base interactions energy: -1292.379 where: short stacking energy: -526.239 Base-Backbone interact. energy: 3.777 local terms energy: -509.799856 where: bonds (distance) C4'-P energy: -81.981 bonds (distance) P-C4' energy: -89.420 flat angles C4'-P-C4' energy: -112.470 flat angles P-C4'-P energy: -73.887 tors. eta vs tors. theta energy: -152.042 Dist. restrs. and SS energy: 7.561 (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: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1693.601006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.601006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.384038 (E_RNA) where: Base-Base interactions energy: -1212.869 where: short stacking energy: -522.378 Base-Backbone interact. energy: -1.540 local terms energy: -488.974744 where: bonds (distance) C4'-P energy: -98.799 bonds (distance) P-C4' energy: -87.448 flat angles C4'-P-C4' energy: -110.428 flat angles P-C4'-P energy: -60.548 tors. eta vs tors. theta energy: -131.752 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: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1609.129357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.129357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.749634 (E_RNA) where: Base-Base interactions energy: -1154.030 where: short stacking energy: -470.366 Base-Backbone interact. energy: -0.394 local terms energy: -461.325274 where: bonds (distance) C4'-P energy: -84.674 bonds (distance) P-C4' energy: -91.145 flat angles C4'-P-C4' energy: -97.911 flat angles P-C4'-P energy: -74.758 tors. eta vs tors. theta energy: -112.837 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1454.254328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.254328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.897702 (E_RNA) where: Base-Base interactions energy: -1038.740 where: short stacking energy: -421.438 Base-Backbone interact. energy: 9.355 local terms energy: -438.512579 where: bonds (distance) C4'-P energy: -88.753 bonds (distance) P-C4' energy: -84.389 flat angles C4'-P-C4' energy: -102.922 flat angles P-C4'-P energy: -60.212 tors. eta vs tors. theta energy: -102.237 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: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2180.246205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.246205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.795640 (E_RNA) where: Base-Base interactions energy: -1576.914 where: short stacking energy: -665.266 Base-Backbone interact. energy: -2.973 local terms energy: -601.907910 where: bonds (distance) C4'-P energy: -112.571 bonds (distance) P-C4' energy: -108.799 flat angles C4'-P-C4' energy: -126.022 flat angles P-C4'-P energy: -83.400 tors. eta vs tors. theta energy: -171.116 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2132.182828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.182828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.681283 (E_RNA) where: Base-Base interactions energy: -1529.956 where: short stacking energy: -634.755 Base-Backbone interact. energy: -3.070 local terms energy: -605.654504 where: bonds (distance) C4'-P energy: -102.405 bonds (distance) P-C4' energy: -115.735 flat angles C4'-P-C4' energy: -116.914 flat angles P-C4'-P energy: -91.261 tors. eta vs tors. theta energy: -179.340 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2040.341787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.341787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.685961 (E_RNA) where: Base-Base interactions energy: -1447.493 where: short stacking energy: -600.862 Base-Backbone interact. energy: -3.088 local terms energy: -597.105330 where: bonds (distance) C4'-P energy: -110.512 bonds (distance) P-C4' energy: -115.729 flat angles C4'-P-C4' energy: -131.461 flat angles P-C4'-P energy: -84.845 tors. eta vs tors. theta energy: -154.558 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2031.152973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.152973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.581741 (E_RNA) where: Base-Base interactions energy: -1471.329 where: short stacking energy: -585.167 Base-Backbone interact. energy: -3.337 local terms energy: -569.916250 where: bonds (distance) C4'-P energy: -97.668 bonds (distance) P-C4' energy: -96.889 flat angles C4'-P-C4' energy: -134.956 flat angles P-C4'-P energy: -73.036 tors. eta vs tors. theta energy: -167.368 Dist. restrs. and SS energy: 13.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1917.509192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.509192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.281750 (E_RNA) where: Base-Base interactions energy: -1381.202 where: short stacking energy: -574.712 Base-Backbone interact. energy: -3.962 local terms energy: -543.117969 where: bonds (distance) C4'-P energy: -103.754 bonds (distance) P-C4' energy: -103.116 flat angles C4'-P-C4' energy: -114.425 flat angles P-C4'-P energy: -76.031 tors. eta vs tors. theta energy: -145.793 Dist. restrs. and SS energy: 10.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1884.407589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.407589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.263682 (E_RNA) where: Base-Base interactions energy: -1344.734 where: short stacking energy: -542.949 Base-Backbone interact. energy: -2.671 local terms energy: -544.858615 where: bonds (distance) C4'-P energy: -100.459 bonds (distance) P-C4' energy: -101.290 flat angles C4'-P-C4' energy: -117.763 flat angles P-C4'-P energy: -76.481 tors. eta vs tors. theta energy: -148.866 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1820.717385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.717385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.866999 (E_RNA) where: Base-Base interactions energy: -1319.433 where: short stacking energy: -537.649 Base-Backbone interact. energy: -3.376 local terms energy: -501.057790 where: bonds (distance) C4'-P energy: -109.812 bonds (distance) P-C4' energy: -90.811 flat angles C4'-P-C4' energy: -101.548 flat angles P-C4'-P energy: -64.656 tors. eta vs tors. theta energy: -134.230 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1671.039818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.039818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.116020 (E_RNA) where: Base-Base interactions energy: -1244.510 where: short stacking energy: -512.368 Base-Backbone interact. energy: -3.290 local terms energy: -430.315451 where: bonds (distance) C4'-P energy: -86.049 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -101.271 flat angles P-C4'-P energy: -51.828 tors. eta vs tors. theta energy: -126.709 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: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1627.655434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.655434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.163073 (E_RNA) where: Base-Base interactions energy: -1139.931 where: short stacking energy: -456.814 Base-Backbone interact. energy: -0.191 local terms energy: -493.041504 where: bonds (distance) C4'-P energy: -99.586 bonds (distance) P-C4' energy: -93.345 flat angles C4'-P-C4' energy: -99.550 flat angles P-C4'-P energy: -73.800 tors. eta vs tors. theta energy: -126.760 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: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1461.061241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.061241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.570313 (E_RNA) where: Base-Base interactions energy: -1042.690 where: short stacking energy: -427.067 Base-Backbone interact. energy: -0.618 local terms energy: -426.262438 where: bonds (distance) C4'-P energy: -90.301 bonds (distance) P-C4' energy: -81.075 flat angles C4'-P-C4' energy: -85.981 flat angles P-C4'-P energy: -67.597 tors. eta vs tors. theta energy: -101.309 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2194.062118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.062118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.701766 (E_RNA) where: Base-Base interactions energy: -1570.448 where: short stacking energy: -661.470 Base-Backbone interact. energy: -1.470 local terms energy: -624.783579 where: bonds (distance) C4'-P energy: -101.783 bonds (distance) P-C4' energy: -107.593 flat angles C4'-P-C4' energy: -147.760 flat angles P-C4'-P energy: -88.928 tors. eta vs tors. theta energy: -178.719 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2124.443944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.443944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.670444 (E_RNA) where: Base-Base interactions energy: -1526.117 where: short stacking energy: -654.828 Base-Backbone interact. energy: -0.469 local terms energy: -604.084261 where: bonds (distance) C4'-P energy: -99.528 bonds (distance) P-C4' energy: -106.293 flat angles C4'-P-C4' energy: -124.741 flat angles P-C4'-P energy: -91.163 tors. eta vs tors. theta energy: -182.359 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: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2047.125384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.125384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.523914 (E_RNA) where: Base-Base interactions energy: -1482.630 where: short stacking energy: -603.368 Base-Backbone interact. energy: -5.319 local terms energy: -563.575537 where: bonds (distance) C4'-P energy: -93.932 bonds (distance) P-C4' energy: -111.099 flat angles C4'-P-C4' energy: -124.705 flat angles P-C4'-P energy: -82.745 tors. eta vs tors. theta energy: -151.095 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2018.742326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.742326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.637162 (E_RNA) where: Base-Base interactions energy: -1443.021 where: short stacking energy: -592.962 Base-Backbone interact. energy: -1.227 local terms energy: -583.388890 where: bonds (distance) C4'-P energy: -121.053 bonds (distance) P-C4' energy: -108.293 flat angles C4'-P-C4' energy: -127.010 flat angles P-C4'-P energy: -71.806 tors. eta vs tors. theta energy: -155.227 Dist. restrs. and SS energy: 8.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1924.112752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.112752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.981664 (E_RNA) where: Base-Base interactions energy: -1384.499 where: short stacking energy: -561.829 Base-Backbone interact. energy: -3.811 local terms energy: -539.671363 where: bonds (distance) C4'-P energy: -95.035 bonds (distance) P-C4' energy: -108.251 flat angles C4'-P-C4' energy: -105.860 flat angles P-C4'-P energy: -78.935 tors. eta vs tors. theta energy: -151.590 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1923.055311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.055311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.686677 (E_RNA) where: Base-Base interactions energy: -1397.606 where: short stacking energy: -577.540 Base-Backbone interact. energy: -1.366 local terms energy: -528.713989 where: bonds (distance) C4'-P energy: -84.199 bonds (distance) P-C4' energy: -93.372 flat angles C4'-P-C4' energy: -121.005 flat angles P-C4'-P energy: -74.538 tors. eta vs tors. theta energy: -155.600 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1822.303357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.303357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.525536 (E_RNA) where: Base-Base interactions energy: -1303.829 where: short stacking energy: -543.359 Base-Backbone interact. energy: 0.985 local terms energy: -523.681347 where: bonds (distance) C4'-P energy: -105.289 bonds (distance) P-C4' energy: -95.672 flat angles C4'-P-C4' energy: -107.763 flat angles P-C4'-P energy: -68.522 tors. eta vs tors. theta energy: -146.434 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1701.599593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.599593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.251306 (E_RNA) where: Base-Base interactions energy: -1217.600 where: short stacking energy: -515.298 Base-Backbone interact. energy: -0.244 local terms energy: -491.407810 where: bonds (distance) C4'-P energy: -90.743 bonds (distance) P-C4' energy: -94.688 flat angles C4'-P-C4' energy: -113.892 flat angles P-C4'-P energy: -71.069 tors. eta vs tors. theta energy: -121.015 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1622.916231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.916231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.787500 (E_RNA) where: Base-Base interactions energy: -1180.873 where: short stacking energy: -501.885 Base-Backbone interact. energy: 0.660 local terms energy: -451.574697 where: bonds (distance) C4'-P energy: -80.474 bonds (distance) P-C4' energy: -90.929 flat angles C4'-P-C4' energy: -100.027 flat angles P-C4'-P energy: -64.205 tors. eta vs tors. theta energy: -115.939 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1460.934265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.934265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.477708 (E_RNA) where: Base-Base interactions energy: -1026.618 where: short stacking energy: -438.134 Base-Backbone interact. energy: 4.580 local terms energy: -451.439687 where: bonds (distance) C4'-P energy: -74.435 bonds (distance) P-C4' energy: -106.780 flat angles C4'-P-C4' energy: -96.173 flat angles P-C4'-P energy: -67.192 tors. eta vs tors. theta energy: -106.860 Dist. restrs. and SS energy: 12.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2192.506512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.506512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.770284 (E_RNA) where: Base-Base interactions energy: -1584.096 where: short stacking energy: -660.152 Base-Backbone interact. energy: -4.660 local terms energy: -606.014965 where: bonds (distance) C4'-P energy: -109.351 bonds (distance) P-C4' energy: -107.698 flat angles C4'-P-C4' energy: -135.150 flat angles P-C4'-P energy: -85.528 tors. eta vs tors. theta energy: -168.289 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2121.110060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.110060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.602145 (E_RNA) where: Base-Base interactions energy: -1550.274 where: short stacking energy: -639.873 Base-Backbone interact. energy: 0.864 local terms energy: -576.191877 where: bonds (distance) C4'-P energy: -91.573 bonds (distance) P-C4' energy: -111.086 flat angles C4'-P-C4' energy: -110.129 flat angles P-C4'-P energy: -87.128 tors. eta vs tors. theta energy: -176.276 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2058.093630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.093630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.687997 (E_RNA) where: Base-Base interactions energy: -1489.621 where: short stacking energy: -628.411 Base-Backbone interact. energy: -3.288 local terms energy: -567.778847 where: bonds (distance) C4'-P energy: -80.362 bonds (distance) P-C4' energy: -119.641 flat angles C4'-P-C4' energy: -122.874 flat angles P-C4'-P energy: -78.840 tors. eta vs tors. theta energy: -166.063 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: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1990.077930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.077930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.424557 (E_RNA) where: Base-Base interactions energy: -1439.205 where: short stacking energy: -608.818 Base-Backbone interact. energy: -0.809 local terms energy: -559.410108 where: bonds (distance) C4'-P energy: -104.537 bonds (distance) P-C4' energy: -102.808 flat angles C4'-P-C4' energy: -117.199 flat angles P-C4'-P energy: -73.128 tors. eta vs tors. theta energy: -161.738 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1921.703162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.703162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.702787 (E_RNA) where: Base-Base interactions energy: -1376.119 where: short stacking energy: -568.098 Base-Backbone interact. energy: 0.150 local terms energy: -550.733253 where: bonds (distance) C4'-P energy: -103.303 bonds (distance) P-C4' energy: -108.754 flat angles C4'-P-C4' energy: -112.355 flat angles P-C4'-P energy: -88.727 tors. eta vs tors. theta energy: -137.595 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: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1883.343343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.343343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.917081 (E_RNA) where: Base-Base interactions energy: -1355.074 where: short stacking energy: -553.526 Base-Backbone interact. energy: -1.851 local terms energy: -530.992273 where: bonds (distance) C4'-P energy: -100.824 bonds (distance) P-C4' energy: -107.453 flat angles C4'-P-C4' energy: -110.932 flat angles P-C4'-P energy: -61.839 tors. eta vs tors. theta energy: -149.944 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: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1835.089165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.089165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.441560 (E_RNA) where: Base-Base interactions energy: -1323.744 where: short stacking energy: -556.645 Base-Backbone interact. energy: 0.785 local terms energy: -517.483199 where: bonds (distance) C4'-P energy: -109.681 bonds (distance) P-C4' energy: -96.363 flat angles C4'-P-C4' energy: -112.748 flat angles P-C4'-P energy: -57.615 tors. eta vs tors. theta energy: -141.076 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1703.335239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.335239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.882781 (E_RNA) where: Base-Base interactions energy: -1184.311 where: short stacking energy: -502.614 Base-Backbone interact. energy: -4.295 local terms energy: -521.276230 where: bonds (distance) C4'-P energy: -99.495 bonds (distance) P-C4' energy: -102.944 flat angles C4'-P-C4' energy: -107.101 flat angles P-C4'-P energy: -66.037 tors. eta vs tors. theta energy: -145.698 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1571.091280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.091280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.338094 (E_RNA) where: Base-Base interactions energy: -1124.642 where: short stacking energy: -471.719 Base-Backbone interact. energy: -0.526 local terms energy: -452.169765 where: bonds (distance) C4'-P energy: -77.599 bonds (distance) P-C4' energy: -85.228 flat angles C4'-P-C4' energy: -109.071 flat angles P-C4'-P energy: -57.734 tors. eta vs tors. theta energy: -122.538 Dist. restrs. and SS energy: 6.247 (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: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1424.382283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.382283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.213241 (E_RNA) where: Base-Base interactions energy: -1019.521 where: short stacking energy: -399.507 Base-Backbone interact. energy: 0.242 local terms energy: -418.933825 where: bonds (distance) C4'-P energy: -95.527 bonds (distance) P-C4' energy: -104.717 flat angles C4'-P-C4' energy: -87.618 flat angles P-C4'-P energy: -58.799 tors. eta vs tors. theta energy: -72.274 Dist. restrs. and SS energy: 13.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2201.477532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.477532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.723015 (E_RNA) where: Base-Base interactions energy: -1588.420 where: short stacking energy: -655.462 Base-Backbone interact. energy: -4.455 local terms energy: -610.848475 where: bonds (distance) C4'-P energy: -106.638 bonds (distance) P-C4' energy: -115.524 flat angles C4'-P-C4' energy: -126.630 flat angles P-C4'-P energy: -88.475 tors. eta vs tors. theta energy: -173.581 Dist. restrs. and SS energy: 2.245 (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: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2129.181291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.181291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.816011 (E_RNA) where: Base-Base interactions energy: -1529.344 where: short stacking energy: -646.087 Base-Backbone interact. energy: -2.644 local terms energy: -600.827808 where: bonds (distance) C4'-P energy: -105.162 bonds (distance) P-C4' energy: -111.538 flat angles C4'-P-C4' energy: -116.857 flat angles P-C4'-P energy: -89.384 tors. eta vs tors. theta energy: -177.887 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2038.316829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.316829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.574424 (E_RNA) where: Base-Base interactions energy: -1467.124 where: short stacking energy: -574.575 Base-Backbone interact. energy: -3.152 local terms energy: -570.298184 where: bonds (distance) C4'-P energy: -112.837 bonds (distance) P-C4' energy: -91.598 flat angles C4'-P-C4' energy: -124.525 flat angles P-C4'-P energy: -86.079 tors. eta vs tors. theta energy: -155.259 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1985.498135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.498135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.351898 (E_RNA) where: Base-Base interactions energy: -1425.872 where: short stacking energy: -589.636 Base-Backbone interact. energy: -0.678 local terms energy: -565.801847 where: bonds (distance) C4'-P energy: -96.355 bonds (distance) P-C4' energy: -105.978 flat angles C4'-P-C4' energy: -130.130 flat angles P-C4'-P energy: -85.198 tors. eta vs tors. theta energy: -148.140 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: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1938.214989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.214989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.282974 (E_RNA) where: Base-Base interactions energy: -1401.282 where: short stacking energy: -582.441 Base-Backbone interact. energy: -0.211 local terms energy: -541.789909 where: bonds (distance) C4'-P energy: -89.714 bonds (distance) P-C4' energy: -93.516 flat angles C4'-P-C4' energy: -121.131 flat angles P-C4'-P energy: -85.080 tors. eta vs tors. theta energy: -152.349 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1911.445543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.445543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.652302 (E_RNA) where: Base-Base interactions energy: -1376.683 where: short stacking energy: -580.080 Base-Backbone interact. energy: -3.562 local terms energy: -535.407114 where: bonds (distance) C4'-P energy: -87.868 bonds (distance) P-C4' energy: -98.103 flat angles C4'-P-C4' energy: -127.798 flat angles P-C4'-P energy: -70.377 tors. eta vs tors. theta energy: -151.262 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1807.180447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.180447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.816041 (E_RNA) where: Base-Base interactions energy: -1307.773 where: short stacking energy: -526.363 Base-Backbone interact. energy: 0.715 local terms energy: -505.757767 where: bonds (distance) C4'-P energy: -89.271 bonds (distance) P-C4' energy: -101.605 flat angles C4'-P-C4' energy: -116.895 flat angles P-C4'-P energy: -70.555 tors. eta vs tors. theta energy: -127.431 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1737.646337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.646337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.807435 (E_RNA) where: Base-Base interactions energy: -1283.554 where: short stacking energy: -505.438 Base-Backbone interact. energy: -0.292 local terms energy: -463.961294 where: bonds (distance) C4'-P energy: -88.238 bonds (distance) P-C4' energy: -99.280 flat angles C4'-P-C4' energy: -100.869 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -127.399 Dist. restrs. and SS energy: 10.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1610.917216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.917216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.532581 (E_RNA) where: Base-Base interactions energy: -1149.883 where: short stacking energy: -479.417 Base-Backbone interact. energy: -0.338 local terms energy: -468.311400 where: bonds (distance) C4'-P energy: -73.644 bonds (distance) P-C4' energy: -92.268 flat angles C4'-P-C4' energy: -106.704 flat angles P-C4'-P energy: -73.816 tors. eta vs tors. theta energy: -121.879 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1457.008669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.008669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.456729 (E_RNA) where: Base-Base interactions energy: -1059.568 where: short stacking energy: -446.087 Base-Backbone interact. energy: -1.087 local terms energy: -408.801727 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -83.176 flat angles C4'-P-C4' energy: -112.112 flat angles P-C4'-P energy: -47.745 tors. eta vs tors. theta energy: -105.493 Dist. restrs. and SS energy: 12.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2191.498794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.498794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.835795 (E_RNA) where: Base-Base interactions energy: -1567.854 where: short stacking energy: -654.878 Base-Backbone interact. energy: -2.829 local terms energy: -622.152704 where: bonds (distance) C4'-P energy: -111.946 bonds (distance) P-C4' energy: -117.838 flat angles C4'-P-C4' energy: -133.846 flat angles P-C4'-P energy: -85.412 tors. eta vs tors. theta energy: -173.111 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2172.997730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.997730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.269928 (E_RNA) where: Base-Base interactions energy: -1561.976 where: short stacking energy: -669.777 Base-Backbone interact. energy: -0.384 local terms energy: -614.910023 where: bonds (distance) C4'-P energy: -115.984 bonds (distance) P-C4' energy: -112.880 flat angles C4'-P-C4' energy: -115.270 flat angles P-C4'-P energy: -88.792 tors. eta vs tors. theta energy: -181.985 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: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2023.259931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.259931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.246485 (E_RNA) where: Base-Base interactions energy: -1471.652 where: short stacking energy: -600.595 Base-Backbone interact. energy: -1.947 local terms energy: -553.647677 where: bonds (distance) C4'-P energy: -84.487 bonds (distance) P-C4' energy: -113.844 flat angles C4'-P-C4' energy: -129.731 flat angles P-C4'-P energy: -71.434 tors. eta vs tors. theta energy: -154.151 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2003.240009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.240009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.675346 (E_RNA) where: Base-Base interactions energy: -1445.723 where: short stacking energy: -594.194 Base-Backbone interact. energy: -2.490 local terms energy: -563.461991 where: bonds (distance) C4'-P energy: -92.921 bonds (distance) P-C4' energy: -105.520 flat angles C4'-P-C4' energy: -126.680 flat angles P-C4'-P energy: -86.984 tors. eta vs tors. theta energy: -151.358 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1931.336666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.336666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.208059 (E_RNA) where: Base-Base interactions energy: -1372.282 where: short stacking energy: -581.221 Base-Backbone interact. energy: 1.717 local terms energy: -566.643388 where: bonds (distance) C4'-P energy: -99.017 bonds (distance) P-C4' energy: -95.012 flat angles C4'-P-C4' energy: -123.155 flat angles P-C4'-P energy: -85.299 tors. eta vs tors. theta energy: -164.160 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1906.215797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.215797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.609115 (E_RNA) where: Base-Base interactions energy: -1360.210 where: short stacking energy: -567.373 Base-Backbone interact. energy: 2.185 local terms energy: -554.584008 where: bonds (distance) C4'-P energy: -107.995 bonds (distance) P-C4' energy: -98.376 flat angles C4'-P-C4' energy: -126.403 flat angles P-C4'-P energy: -78.399 tors. eta vs tors. theta energy: -143.411 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1815.656439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.656439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.444812 (E_RNA) where: Base-Base interactions energy: -1356.420 where: short stacking energy: -553.213 Base-Backbone interact. energy: -3.872 local terms energy: -460.151902 where: bonds (distance) C4'-P energy: -64.586 bonds (distance) P-C4' energy: -80.796 flat angles C4'-P-C4' energy: -114.340 flat angles P-C4'-P energy: -70.350 tors. eta vs tors. theta energy: -130.080 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1662.273618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.273618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.712693 (E_RNA) where: Base-Base interactions energy: -1199.591 where: short stacking energy: -479.992 Base-Backbone interact. energy: 4.901 local terms energy: -474.023283 where: bonds (distance) C4'-P energy: -80.196 bonds (distance) P-C4' energy: -97.938 flat angles C4'-P-C4' energy: -95.900 flat angles P-C4'-P energy: -64.369 tors. eta vs tors. theta energy: -135.620 Dist. restrs. and SS energy: 6.439 (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: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1639.346624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.346624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.411838 (E_RNA) where: Base-Base interactions energy: -1183.123 where: short stacking energy: -489.672 Base-Backbone interact. energy: -1.017 local terms energy: -464.271824 where: bonds (distance) C4'-P energy: -85.798 bonds (distance) P-C4' energy: -89.513 flat angles C4'-P-C4' energy: -112.374 flat angles P-C4'-P energy: -51.563 tors. eta vs tors. theta energy: -125.025 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1489.802555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.802555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.858243 (E_RNA) where: Base-Base interactions energy: -1047.694 where: short stacking energy: -450.924 Base-Backbone interact. energy: 4.440 local terms energy: -455.604094 where: bonds (distance) C4'-P energy: -96.234 bonds (distance) P-C4' energy: -89.908 flat angles C4'-P-C4' energy: -98.127 flat angles P-C4'-P energy: -49.926 tors. eta vs tors. theta energy: -121.409 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2162.563993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.563993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.579033 (E_RNA) where: Base-Base interactions energy: -1571.404 where: short stacking energy: -648.934 Base-Backbone interact. energy: -2.394 local terms energy: -590.781351 where: bonds (distance) C4'-P energy: -96.621 bonds (distance) P-C4' energy: -111.738 flat angles C4'-P-C4' energy: -131.691 flat angles P-C4'-P energy: -82.501 tors. eta vs tors. theta energy: -168.230 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2162.454440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.454440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.030077 (E_RNA) where: Base-Base interactions energy: -1541.734 where: short stacking energy: -659.606 Base-Backbone interact. energy: -1.396 local terms energy: -621.899780 where: bonds (distance) C4'-P energy: -103.988 bonds (distance) P-C4' energy: -125.382 flat angles C4'-P-C4' energy: -123.005 flat angles P-C4'-P energy: -85.732 tors. eta vs tors. theta energy: -183.793 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2023.190124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.190124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.328658 (E_RNA) where: Base-Base interactions energy: -1447.766 where: short stacking energy: -615.472 Base-Backbone interact. energy: -1.675 local terms energy: -576.887878 where: bonds (distance) C4'-P energy: -91.893 bonds (distance) P-C4' energy: -112.047 flat angles C4'-P-C4' energy: -119.185 flat angles P-C4'-P energy: -89.925 tors. eta vs tors. theta energy: -163.838 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2027.495448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.495448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.072290 (E_RNA) where: Base-Base interactions energy: -1467.136 where: short stacking energy: -583.699 Base-Backbone interact. energy: -0.348 local terms energy: -567.588317 where: bonds (distance) C4'-P energy: -98.164 bonds (distance) P-C4' energy: -112.318 flat angles C4'-P-C4' energy: -120.960 flat angles P-C4'-P energy: -80.131 tors. eta vs tors. theta energy: -156.015 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1950.092497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.092497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.010276 (E_RNA) where: Base-Base interactions energy: -1400.469 where: short stacking energy: -576.279 Base-Backbone interact. energy: 1.246 local terms energy: -554.786936 where: bonds (distance) C4'-P energy: -89.385 bonds (distance) P-C4' energy: -108.285 flat angles C4'-P-C4' energy: -117.484 flat angles P-C4'-P energy: -79.087 tors. eta vs tors. theta energy: -160.546 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1860.635226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.635226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.386181 (E_RNA) where: Base-Base interactions energy: -1334.302 where: short stacking energy: -535.556 Base-Backbone interact. energy: -3.483 local terms energy: -527.601108 where: bonds (distance) C4'-P energy: -107.555 bonds (distance) P-C4' energy: -103.771 flat angles C4'-P-C4' energy: -100.598 flat angles P-C4'-P energy: -76.095 tors. eta vs tors. theta energy: -139.581 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1808.819294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.819294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.831964 (E_RNA) where: Base-Base interactions energy: -1310.904 where: short stacking energy: -535.910 Base-Backbone interact. energy: -2.955 local terms energy: -501.972422 where: bonds (distance) C4'-P energy: -89.649 bonds (distance) P-C4' energy: -89.562 flat angles C4'-P-C4' energy: -111.207 flat angles P-C4'-P energy: -86.880 tors. eta vs tors. theta energy: -124.675 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1675.208448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.208448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.698687 (E_RNA) where: Base-Base interactions energy: -1212.217 where: short stacking energy: -501.156 Base-Backbone interact. energy: 0.254 local terms energy: -468.735816 where: bonds (distance) C4'-P energy: -75.239 bonds (distance) P-C4' energy: -81.580 flat angles C4'-P-C4' energy: -115.152 flat angles P-C4'-P energy: -67.408 tors. eta vs tors. theta energy: -129.356 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1629.817096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.817096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.655970 (E_RNA) where: Base-Base interactions energy: -1154.031 where: short stacking energy: -476.181 Base-Backbone interact. energy: 0.439 local terms energy: -484.063432 where: bonds (distance) C4'-P energy: -95.906 bonds (distance) P-C4' energy: -97.738 flat angles C4'-P-C4' energy: -103.928 flat angles P-C4'-P energy: -67.820 tors. eta vs tors. theta energy: -118.671 Dist. restrs. and SS energy: 7.839 (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: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1453.015878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.015878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.921725 (E_RNA) where: Base-Base interactions energy: -1045.798 where: short stacking energy: -442.703 Base-Backbone interact. energy: -1.129 local terms energy: -418.994610 where: bonds (distance) C4'-P energy: -76.557 bonds (distance) P-C4' energy: -83.882 flat angles C4'-P-C4' energy: -95.499 flat angles P-C4'-P energy: -63.003 tors. eta vs tors. theta energy: -100.054 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: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2183.357340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.357340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.091247 (E_RNA) where: Base-Base interactions energy: -1586.139 where: short stacking energy: -668.234 Base-Backbone interact. energy: -0.955 local terms energy: -597.996291 where: bonds (distance) C4'-P energy: -106.017 bonds (distance) P-C4' energy: -108.379 flat angles C4'-P-C4' energy: -130.281 flat angles P-C4'-P energy: -83.942 tors. eta vs tors. theta energy: -169.378 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2147.017992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.017992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.163406 (E_RNA) where: Base-Base interactions energy: -1560.833 where: short stacking energy: -674.827 Base-Backbone interact. energy: -1.606 local terms energy: -586.724506 where: bonds (distance) C4'-P energy: -98.544 bonds (distance) P-C4' energy: -111.234 flat angles C4'-P-C4' energy: -121.709 flat angles P-C4'-P energy: -84.959 tors. eta vs tors. theta energy: -170.278 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: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2021.186365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.186365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.691235 (E_RNA) where: Base-Base interactions energy: -1446.482 where: short stacking energy: -583.296 Base-Backbone interact. energy: -2.678 local terms energy: -576.531391 where: bonds (distance) C4'-P energy: -89.368 bonds (distance) P-C4' energy: -113.634 flat angles C4'-P-C4' energy: -126.932 flat angles P-C4'-P energy: -81.845 tors. eta vs tors. theta energy: -164.752 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: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2058.657048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.657048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.482109 (E_RNA) where: Base-Base interactions energy: -1468.408 where: short stacking energy: -589.257 Base-Backbone interact. energy: 0.376 local terms energy: -600.450025 where: bonds (distance) C4'-P energy: -121.251 bonds (distance) P-C4' energy: -108.394 flat angles C4'-P-C4' energy: -126.156 flat angles P-C4'-P energy: -86.800 tors. eta vs tors. theta energy: -157.850 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1924.317207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.317207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.147782 (E_RNA) where: Base-Base interactions energy: -1398.469 where: short stacking energy: -583.577 Base-Backbone interact. energy: -1.912 local terms energy: -528.766169 where: bonds (distance) C4'-P energy: -96.166 bonds (distance) P-C4' energy: -92.245 flat angles C4'-P-C4' energy: -119.412 flat angles P-C4'-P energy: -69.197 tors. eta vs tors. theta energy: -151.747 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: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1878.627617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.627617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.640648 (E_RNA) where: Base-Base interactions energy: -1357.135 where: short stacking energy: -572.539 Base-Backbone interact. energy: -1.387 local terms energy: -523.118326 where: bonds (distance) C4'-P energy: -98.325 bonds (distance) P-C4' energy: -95.781 flat angles C4'-P-C4' energy: -115.907 flat angles P-C4'-P energy: -62.873 tors. eta vs tors. theta energy: -150.233 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1825.744860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.744860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.796242 (E_RNA) where: Base-Base interactions energy: -1325.979 where: short stacking energy: -519.801 Base-Backbone interact. energy: 5.105 local terms energy: -506.922634 where: bonds (distance) C4'-P energy: -89.549 bonds (distance) P-C4' energy: -111.980 flat angles C4'-P-C4' energy: -112.557 flat angles P-C4'-P energy: -65.818 tors. eta vs tors. theta energy: -127.019 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1681.845391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.845391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.761575 (E_RNA) where: Base-Base interactions energy: -1205.201 where: short stacking energy: -498.088 Base-Backbone interact. energy: -3.757 local terms energy: -480.803428 where: bonds (distance) C4'-P energy: -92.064 bonds (distance) P-C4' energy: -92.165 flat angles C4'-P-C4' energy: -89.896 flat angles P-C4'-P energy: -74.564 tors. eta vs tors. theta energy: -132.113 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1642.936804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.936804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.693481 (E_RNA) where: Base-Base interactions energy: -1207.408 where: short stacking energy: -484.333 Base-Backbone interact. energy: 4.398 local terms energy: -446.683704 where: bonds (distance) C4'-P energy: -86.333 bonds (distance) P-C4' energy: -84.148 flat angles C4'-P-C4' energy: -95.149 flat angles P-C4'-P energy: -60.888 tors. eta vs tors. theta energy: -120.166 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1499.520390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.520390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.228491 (E_RNA) where: Base-Base interactions energy: -1064.849 where: short stacking energy: -429.513 Base-Backbone interact. energy: -2.001 local terms energy: -442.379160 where: bonds (distance) C4'-P energy: -91.525 bonds (distance) P-C4' energy: -98.345 flat angles C4'-P-C4' energy: -90.776 flat angles P-C4'-P energy: -60.318 tors. eta vs tors. theta energy: -101.416 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: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2190.285093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.285093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.574831 (E_RNA) where: Base-Base interactions energy: -1545.945 where: short stacking energy: -647.066 Base-Backbone interact. energy: -1.498 local terms energy: -644.131975 where: bonds (distance) C4'-P energy: -121.777 bonds (distance) P-C4' energy: -122.881 flat angles C4'-P-C4' energy: -131.951 flat angles P-C4'-P energy: -95.080 tors. eta vs tors. theta energy: -172.443 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2157.119453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.119453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.845680 (E_RNA) where: Base-Base interactions energy: -1563.507 where: short stacking energy: -638.570 Base-Backbone interact. energy: 1.410 local terms energy: -597.749630 where: bonds (distance) C4'-P energy: -99.362 bonds (distance) P-C4' energy: -114.690 flat angles C4'-P-C4' energy: -128.459 flat angles P-C4'-P energy: -81.755 tors. eta vs tors. theta energy: -173.482 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2015.882912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.882912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.242911 (E_RNA) where: Base-Base interactions energy: -1467.978 where: short stacking energy: -618.107 Base-Backbone interact. energy: -1.871 local terms energy: -551.394730 where: bonds (distance) C4'-P energy: -103.145 bonds (distance) P-C4' energy: -87.168 flat angles C4'-P-C4' energy: -114.029 flat angles P-C4'-P energy: -85.810 tors. eta vs tors. theta energy: -161.242 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2031.016705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.016705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.176000 (E_RNA) where: Base-Base interactions energy: -1483.327 where: short stacking energy: -598.819 Base-Backbone interact. energy: 3.909 local terms energy: -562.757994 where: bonds (distance) C4'-P energy: -96.427 bonds (distance) P-C4' energy: -111.882 flat angles C4'-P-C4' energy: -120.262 flat angles P-C4'-P energy: -78.289 tors. eta vs tors. theta energy: -155.899 Dist. restrs. and SS energy: 11.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1923.243984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.243984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.591155 (E_RNA) where: Base-Base interactions energy: -1388.998 where: short stacking energy: -579.868 Base-Backbone interact. energy: -1.030 local terms energy: -546.563105 where: bonds (distance) C4'-P energy: -83.649 bonds (distance) P-C4' energy: -111.994 flat angles C4'-P-C4' energy: -116.677 flat angles P-C4'-P energy: -83.284 tors. eta vs tors. theta energy: -150.958 Dist. restrs. and SS energy: 13.347 (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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1900.902605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.902605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.148335 (E_RNA) where: Base-Base interactions energy: -1397.867 where: short stacking energy: -550.997 Base-Backbone interact. energy: 3.994 local terms energy: -511.275209 where: bonds (distance) C4'-P energy: -98.330 bonds (distance) P-C4' energy: -84.303 flat angles C4'-P-C4' energy: -120.944 flat angles P-C4'-P energy: -66.156 tors. eta vs tors. theta energy: -141.542 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1843.911183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.911183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.128722 (E_RNA) where: Base-Base interactions energy: -1360.685 where: short stacking energy: -544.959 Base-Backbone interact. energy: -1.853 local terms energy: -485.590960 where: bonds (distance) C4'-P energy: -83.218 bonds (distance) P-C4' energy: -91.677 flat angles C4'-P-C4' energy: -106.522 flat angles P-C4'-P energy: -70.136 tors. eta vs tors. theta energy: -134.038 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1690.006073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.006073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.418308 (E_RNA) where: Base-Base interactions energy: -1200.234 where: short stacking energy: -518.452 Base-Backbone interact. energy: -0.590 local terms energy: -500.594260 where: bonds (distance) C4'-P energy: -93.123 bonds (distance) P-C4' energy: -89.884 flat angles C4'-P-C4' energy: -106.482 flat angles P-C4'-P energy: -65.109 tors. eta vs tors. theta energy: -145.995 Dist. restrs. and SS energy: 11.412 (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: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1656.098306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.098306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.609130 (E_RNA) where: Base-Base interactions energy: -1166.896 where: short stacking energy: -478.930 Base-Backbone interact. energy: 0.497 local terms energy: -494.209713 where: bonds (distance) C4'-P energy: -98.555 bonds (distance) P-C4' energy: -97.616 flat angles C4'-P-C4' energy: -112.701 flat angles P-C4'-P energy: -58.675 tors. eta vs tors. theta energy: -126.662 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1446.643656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.643656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.339416 (E_RNA) where: Base-Base interactions energy: -1040.926 where: short stacking energy: -433.434 Base-Backbone interact. energy: 0.631 local terms energy: -423.044439 where: bonds (distance) C4'-P energy: -86.341 bonds (distance) P-C4' energy: -84.437 flat angles C4'-P-C4' energy: -94.761 flat angles P-C4'-P energy: -60.108 tors. eta vs tors. theta energy: -97.398 Dist. restrs. and SS energy: 16.696 (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: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2187.738270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.738270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.486569 (E_RNA) where: Base-Base interactions energy: -1561.084 where: short stacking energy: -670.497 Base-Backbone interact. energy: -2.498 local terms energy: -625.904623 where: bonds (distance) C4'-P energy: -108.417 bonds (distance) P-C4' energy: -113.967 flat angles C4'-P-C4' energy: -137.812 flat angles P-C4'-P energy: -86.517 tors. eta vs tors. theta energy: -179.191 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2135.455553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.455553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.235984 (E_RNA) where: Base-Base interactions energy: -1533.383 where: short stacking energy: -636.532 Base-Backbone interact. energy: -1.206 local terms energy: -603.646789 where: bonds (distance) C4'-P energy: -104.996 bonds (distance) P-C4' energy: -116.979 flat angles C4'-P-C4' energy: -125.392 flat angles P-C4'-P energy: -84.525 tors. eta vs tors. theta energy: -171.754 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1984.830504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.830504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.212902 (E_RNA) where: Base-Base interactions energy: -1433.619 where: short stacking energy: -611.638 Base-Backbone interact. energy: 0.028 local terms energy: -554.621619 where: bonds (distance) C4'-P energy: -105.095 bonds (distance) P-C4' energy: -98.802 flat angles C4'-P-C4' energy: -115.396 flat angles P-C4'-P energy: -76.235 tors. eta vs tors. theta energy: -159.093 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: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2013.342241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.342241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.409094 (E_RNA) where: Base-Base interactions energy: -1460.858 where: short stacking energy: -597.157 Base-Backbone interact. energy: -2.611 local terms energy: -559.940445 where: bonds (distance) C4'-P energy: -93.946 bonds (distance) P-C4' energy: -104.947 flat angles C4'-P-C4' energy: -118.192 flat angles P-C4'-P energy: -86.622 tors. eta vs tors. theta energy: -156.232 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1950.922652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.922652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.296375 (E_RNA) where: Base-Base interactions energy: -1420.394 where: short stacking energy: -579.062 Base-Backbone interact. energy: -0.407 local terms energy: -539.495417 where: bonds (distance) C4'-P energy: -93.945 bonds (distance) P-C4' energy: -103.329 flat angles C4'-P-C4' energy: -100.133 flat angles P-C4'-P energy: -82.482 tors. eta vs tors. theta energy: -159.605 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1923.483028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.483028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.709444 (E_RNA) where: Base-Base interactions energy: -1392.445 where: short stacking energy: -579.236 Base-Backbone interact. energy: 0.445 local terms energy: -534.709434 where: bonds (distance) C4'-P energy: -94.577 bonds (distance) P-C4' energy: -101.101 flat angles C4'-P-C4' energy: -109.492 flat angles P-C4'-P energy: -67.301 tors. eta vs tors. theta energy: -162.238 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1829.593428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.593428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.782474 (E_RNA) where: Base-Base interactions energy: -1320.204 where: short stacking energy: -537.883 Base-Backbone interact. energy: -1.744 local terms energy: -513.834533 where: bonds (distance) C4'-P energy: -71.717 bonds (distance) P-C4' energy: -111.470 flat angles C4'-P-C4' energy: -123.085 flat angles P-C4'-P energy: -80.208 tors. eta vs tors. theta energy: -127.355 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1718.915258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.915258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.557537 (E_RNA) where: Base-Base interactions energy: -1242.104 where: short stacking energy: -522.439 Base-Backbone interact. energy: -1.398 local terms energy: -485.055508 where: bonds (distance) C4'-P energy: -113.361 bonds (distance) P-C4' energy: -71.520 flat angles C4'-P-C4' energy: -97.835 flat angles P-C4'-P energy: -66.500 tors. eta vs tors. theta energy: -135.841 Dist. restrs. and SS energy: 9.642 (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: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1708.255709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.255709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.409838 (E_RNA) where: Base-Base interactions energy: -1218.064 where: short stacking energy: -519.288 Base-Backbone interact. energy: -2.667 local terms energy: -493.678308 where: bonds (distance) C4'-P energy: -99.586 bonds (distance) P-C4' energy: -98.068 flat angles C4'-P-C4' energy: -96.837 flat angles P-C4'-P energy: -68.547 tors. eta vs tors. theta energy: -130.641 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1452.765322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.765322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.873286 (E_RNA) where: Base-Base interactions energy: -1053.922 where: short stacking energy: -452.899 Base-Backbone interact. energy: 3.653 local terms energy: -417.604473 where: bonds (distance) C4'-P energy: -72.999 bonds (distance) P-C4' energy: -92.790 flat angles C4'-P-C4' energy: -91.796 flat angles P-C4'-P energy: -57.682 tors. eta vs tors. theta energy: -102.338 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: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2185.144480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.144480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.720952 (E_RNA) where: Base-Base interactions energy: -1589.716 where: short stacking energy: -657.819 Base-Backbone interact. energy: -3.811 local terms energy: -594.194082 where: bonds (distance) C4'-P energy: -92.840 bonds (distance) P-C4' energy: -99.523 flat angles C4'-P-C4' energy: -142.965 flat angles P-C4'-P energy: -88.206 tors. eta vs tors. theta energy: -170.660 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2145.710449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.710449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.840986 (E_RNA) where: Base-Base interactions energy: -1565.075 where: short stacking energy: -632.260 Base-Backbone interact. energy: -2.815 local terms energy: -580.950791 where: bonds (distance) C4'-P energy: -99.972 bonds (distance) P-C4' energy: -113.515 flat angles C4'-P-C4' energy: -119.198 flat angles P-C4'-P energy: -82.050 tors. eta vs tors. theta energy: -166.215 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: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2024.819955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.819955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.434212 (E_RNA) where: Base-Base interactions energy: -1447.661 where: short stacking energy: -583.744 Base-Backbone interact. energy: 4.186 local terms energy: -582.959272 where: bonds (distance) C4'-P energy: -109.922 bonds (distance) P-C4' energy: -102.953 flat angles C4'-P-C4' energy: -133.379 flat angles P-C4'-P energy: -88.779 tors. eta vs tors. theta energy: -147.926 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: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2046.471056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.471056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.478772 (E_RNA) where: Base-Base interactions energy: -1489.526 where: short stacking energy: -605.238 Base-Backbone interact. energy: -1.726 local terms energy: -565.226117 where: bonds (distance) C4'-P energy: -93.058 bonds (distance) P-C4' energy: -106.430 flat angles C4'-P-C4' energy: -124.129 flat angles P-C4'-P energy: -77.345 tors. eta vs tors. theta energy: -164.264 Dist. restrs. and SS energy: 10.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1938.225421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.225421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.825648 (E_RNA) where: Base-Base interactions energy: -1411.078 where: short stacking energy: -603.757 Base-Backbone interact. energy: -0.767 local terms energy: -534.980875 where: bonds (distance) C4'-P energy: -111.565 bonds (distance) P-C4' energy: -104.282 flat angles C4'-P-C4' energy: -111.626 flat angles P-C4'-P energy: -67.785 tors. eta vs tors. theta energy: -139.724 Dist. restrs. and SS energy: 8.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1909.829192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.829192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.813988 (E_RNA) where: Base-Base interactions energy: -1396.559 where: short stacking energy: -574.990 Base-Backbone interact. energy: -0.819 local terms energy: -515.436004 where: bonds (distance) C4'-P energy: -92.167 bonds (distance) P-C4' energy: -95.700 flat angles C4'-P-C4' energy: -103.679 flat angles P-C4'-P energy: -69.257 tors. eta vs tors. theta energy: -154.633 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1846.261936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.261936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.694745 (E_RNA) where: Base-Base interactions energy: -1325.887 where: short stacking energy: -537.556 Base-Backbone interact. energy: -3.941 local terms energy: -519.867272 where: bonds (distance) C4'-P energy: -98.372 bonds (distance) P-C4' energy: -105.046 flat angles C4'-P-C4' energy: -103.353 flat angles P-C4'-P energy: -77.460 tors. eta vs tors. theta energy: -135.636 Dist. restrs. and SS energy: 3.433 (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: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1713.719419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.719419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.204596 (E_RNA) where: Base-Base interactions energy: -1231.492 where: short stacking energy: -489.152 Base-Backbone interact. energy: -0.615 local terms energy: -487.098155 where: bonds (distance) C4'-P energy: -94.820 bonds (distance) P-C4' energy: -94.356 flat angles C4'-P-C4' energy: -106.717 flat angles P-C4'-P energy: -73.120 tors. eta vs tors. theta energy: -118.086 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1691.636524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.636524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.658951 (E_RNA) where: Base-Base interactions energy: -1217.134 where: short stacking energy: -493.039 Base-Backbone interact. energy: -1.053 local terms energy: -482.471368 where: bonds (distance) C4'-P energy: -83.115 bonds (distance) P-C4' energy: -97.977 flat angles C4'-P-C4' energy: -99.575 flat angles P-C4'-P energy: -73.949 tors. eta vs tors. theta energy: -127.855 Dist. restrs. and SS energy: 9.022 (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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1451.973720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.973720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.440875 (E_RNA) where: Base-Base interactions energy: -1041.841 where: short stacking energy: -435.537 Base-Backbone interact. energy: 2.097 local terms energy: -421.697019 where: bonds (distance) C4'-P energy: -73.940 bonds (distance) P-C4' energy: -75.338 flat angles C4'-P-C4' energy: -111.028 flat angles P-C4'-P energy: -55.499 tors. eta vs tors. theta energy: -105.891 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: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2169.178466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.178466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.992233 (E_RNA) where: Base-Base interactions energy: -1579.053 where: short stacking energy: -644.971 Base-Backbone interact. energy: 0.088 local terms energy: -593.027134 where: bonds (distance) C4'-P energy: -105.519 bonds (distance) P-C4' energy: -103.995 flat angles C4'-P-C4' energy: -132.871 flat angles P-C4'-P energy: -77.393 tors. eta vs tors. theta energy: -173.249 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2159.475264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.475264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.776789 (E_RNA) where: Base-Base interactions energy: -1553.906 where: short stacking energy: -646.791 Base-Backbone interact. energy: -2.315 local terms energy: -604.555583 where: bonds (distance) C4'-P energy: -114.140 bonds (distance) P-C4' energy: -105.289 flat angles C4'-P-C4' energy: -131.629 flat angles P-C4'-P energy: -85.753 tors. eta vs tors. theta energy: -167.745 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2073.350576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.350576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.787437 (E_RNA) where: Base-Base interactions energy: -1494.079 where: short stacking energy: -614.411 Base-Backbone interact. energy: -3.640 local terms energy: -585.068456 where: bonds (distance) C4'-P energy: -103.153 bonds (distance) P-C4' energy: -111.589 flat angles C4'-P-C4' energy: -127.073 flat angles P-C4'-P energy: -83.843 tors. eta vs tors. theta energy: -159.411 Dist. restrs. and SS energy: 9.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2020.957018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.957018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.603821 (E_RNA) where: Base-Base interactions energy: -1441.554 where: short stacking energy: -601.898 Base-Backbone interact. energy: -2.622 local terms energy: -580.427947 where: bonds (distance) C4'-P energy: -100.448 bonds (distance) P-C4' energy: -118.768 flat angles C4'-P-C4' energy: -117.936 flat angles P-C4'-P energy: -75.055 tors. eta vs tors. theta energy: -168.221 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: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1917.689848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.689848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.251986 (E_RNA) where: Base-Base interactions energy: -1391.137 where: short stacking energy: -595.192 Base-Backbone interact. energy: -0.877 local terms energy: -529.237656 where: bonds (distance) C4'-P energy: -80.486 bonds (distance) P-C4' energy: -108.214 flat angles C4'-P-C4' energy: -114.629 flat angles P-C4'-P energy: -63.867 tors. eta vs tors. theta energy: -162.041 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1927.346786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.346786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.826513 (E_RNA) where: Base-Base interactions energy: -1378.824 where: short stacking energy: -556.690 Base-Backbone interact. energy: -2.065 local terms energy: -553.938275 where: bonds (distance) C4'-P energy: -106.799 bonds (distance) P-C4' energy: -106.064 flat angles C4'-P-C4' energy: -120.728 flat angles P-C4'-P energy: -69.888 tors. eta vs tors. theta energy: -150.459 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1852.027338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.027338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.790448 (E_RNA) where: Base-Base interactions energy: -1367.545 where: short stacking energy: -543.484 Base-Backbone interact. energy: 1.309 local terms energy: -489.554145 where: bonds (distance) C4'-P energy: -80.913 bonds (distance) P-C4' energy: -97.823 flat angles C4'-P-C4' energy: -110.501 flat angles P-C4'-P energy: -68.448 tors. eta vs tors. theta energy: -131.869 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1719.735523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.735523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.820880 (E_RNA) where: Base-Base interactions energy: -1243.515 where: short stacking energy: -523.306 Base-Backbone interact. energy: 0.054 local terms energy: -479.360336 where: bonds (distance) C4'-P energy: -91.970 bonds (distance) P-C4' energy: -90.374 flat angles C4'-P-C4' energy: -111.019 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -136.654 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1668.958793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.958793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.785129 (E_RNA) where: Base-Base interactions energy: -1205.875 where: short stacking energy: -506.224 Base-Backbone interact. energy: -0.923 local terms energy: -470.986754 where: bonds (distance) C4'-P energy: -91.553 bonds (distance) P-C4' energy: -84.197 flat angles C4'-P-C4' energy: -107.202 flat angles P-C4'-P energy: -61.453 tors. eta vs tors. theta energy: -126.582 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: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1451.315429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.315429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.123308 (E_RNA) where: Base-Base interactions energy: -1040.167 where: short stacking energy: -432.311 Base-Backbone interact. energy: -2.134 local terms energy: -429.822291 where: bonds (distance) C4'-P energy: -97.475 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -107.943 flat angles P-C4'-P energy: -65.489 tors. eta vs tors. theta energy: -103.282 Dist. restrs. and SS energy: 20.808 (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: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2169.579945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.579945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.884051 (E_RNA) where: Base-Base interactions energy: -1555.107 where: short stacking energy: -634.809 Base-Backbone interact. energy: -2.132 local terms energy: -617.645569 where: bonds (distance) C4'-P energy: -117.855 bonds (distance) P-C4' energy: -110.277 flat angles C4'-P-C4' energy: -129.539 flat angles P-C4'-P energy: -85.678 tors. eta vs tors. theta energy: -174.296 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2152.073546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.073546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.414895 (E_RNA) where: Base-Base interactions energy: -1548.923 where: short stacking energy: -648.912 Base-Backbone interact. energy: -5.842 local terms energy: -598.649979 where: bonds (distance) C4'-P energy: -94.854 bonds (distance) P-C4' energy: -125.658 flat angles C4'-P-C4' energy: -120.804 flat angles P-C4'-P energy: -92.348 tors. eta vs tors. theta energy: -164.985 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2087.868201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.868201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.666310 (E_RNA) where: Base-Base interactions energy: -1515.841 where: short stacking energy: -627.550 Base-Backbone interact. energy: -1.254 local terms energy: -580.571929 where: bonds (distance) C4'-P energy: -93.583 bonds (distance) P-C4' energy: -107.321 flat angles C4'-P-C4' energy: -120.818 flat angles P-C4'-P energy: -89.341 tors. eta vs tors. theta energy: -169.510 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2021.539730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.539730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.284664 (E_RNA) where: Base-Base interactions energy: -1434.442 where: short stacking energy: -599.014 Base-Backbone interact. energy: -1.681 local terms energy: -588.161873 where: bonds (distance) C4'-P energy: -105.565 bonds (distance) P-C4' energy: -97.630 flat angles C4'-P-C4' energy: -120.940 flat angles P-C4'-P energy: -94.503 tors. eta vs tors. theta energy: -169.525 Dist. restrs. and SS energy: 2.745 (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: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1926.902383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.902383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.874730 (E_RNA) where: Base-Base interactions energy: -1383.722 where: short stacking energy: -604.299 Base-Backbone interact. energy: -2.531 local terms energy: -544.621467 where: bonds (distance) C4'-P energy: -94.919 bonds (distance) P-C4' energy: -84.507 flat angles C4'-P-C4' energy: -116.213 flat angles P-C4'-P energy: -86.009 tors. eta vs tors. theta energy: -162.974 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1916.147007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.147007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.623570 (E_RNA) where: Base-Base interactions energy: -1378.782 where: short stacking energy: -571.184 Base-Backbone interact. energy: 1.448 local terms energy: -543.289509 where: bonds (distance) C4'-P energy: -84.836 bonds (distance) P-C4' energy: -105.566 flat angles C4'-P-C4' energy: -118.734 flat angles P-C4'-P energy: -83.345 tors. eta vs tors. theta energy: -150.807 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1870.975990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.975990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.208329 (E_RNA) where: Base-Base interactions energy: -1364.107 where: short stacking energy: -559.838 Base-Backbone interact. energy: -2.932 local terms energy: -507.169809 where: bonds (distance) C4'-P energy: -82.078 bonds (distance) P-C4' energy: -96.747 flat angles C4'-P-C4' energy: -104.508 flat angles P-C4'-P energy: -88.282 tors. eta vs tors. theta energy: -135.554 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1705.410920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.410920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.227150 (E_RNA) where: Base-Base interactions energy: -1230.276 where: short stacking energy: -502.662 Base-Backbone interact. energy: 2.873 local terms energy: -481.823435 where: bonds (distance) C4'-P energy: -82.049 bonds (distance) P-C4' energy: -91.972 flat angles C4'-P-C4' energy: -101.312 flat angles P-C4'-P energy: -66.175 tors. eta vs tors. theta energy: -140.316 Dist. restrs. and SS energy: 3.816 (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: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1715.458333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.458333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.517105 (E_RNA) where: Base-Base interactions energy: -1235.525 where: short stacking energy: -505.503 Base-Backbone interact. energy: 1.305 local terms energy: -488.296988 where: bonds (distance) C4'-P energy: -77.885 bonds (distance) P-C4' energy: -87.690 flat angles C4'-P-C4' energy: -111.311 flat angles P-C4'-P energy: -73.705 tors. eta vs tors. theta energy: -137.705 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1455.886063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.886063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.623465 (E_RNA) where: Base-Base interactions energy: -1062.931 where: short stacking energy: -450.217 Base-Backbone interact. energy: 0.471 local terms energy: -404.163529 where: bonds (distance) C4'-P energy: -83.097 bonds (distance) P-C4' energy: -80.206 flat angles C4'-P-C4' energy: -93.988 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -105.246 Dist. restrs. and SS energy: 10.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2171.074539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.074539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.640268 (E_RNA) where: Base-Base interactions energy: -1552.280 where: short stacking energy: -653.623 Base-Backbone interact. energy: -0.404 local terms energy: -624.956383 where: bonds (distance) C4'-P energy: -117.690 bonds (distance) P-C4' energy: -111.847 flat angles C4'-P-C4' energy: -128.470 flat angles P-C4'-P energy: -93.700 tors. eta vs tors. theta energy: -173.249 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2174.527402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.527402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.128427 (E_RNA) where: Base-Base interactions energy: -1576.078 where: short stacking energy: -653.644 Base-Backbone interact. energy: -3.379 local terms energy: -596.672227 where: bonds (distance) C4'-P energy: -110.121 bonds (distance) P-C4' energy: -115.524 flat angles C4'-P-C4' energy: -127.325 flat angles P-C4'-P energy: -84.697 tors. eta vs tors. theta energy: -159.005 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2038.454624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.454624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.174098 (E_RNA) where: Base-Base interactions energy: -1471.327 where: short stacking energy: -600.552 Base-Backbone interact. energy: -4.796 local terms energy: -571.051221 where: bonds (distance) C4'-P energy: -104.284 bonds (distance) P-C4' energy: -106.110 flat angles C4'-P-C4' energy: -116.024 flat angles P-C4'-P energy: -78.290 tors. eta vs tors. theta energy: -166.344 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: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2052.528524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.528524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.944792 (E_RNA) where: Base-Base interactions energy: -1458.107 where: short stacking energy: -606.544 Base-Backbone interact. energy: -1.565 local terms energy: -598.273479 where: bonds (distance) C4'-P energy: -105.144 bonds (distance) P-C4' energy: -106.315 flat angles C4'-P-C4' energy: -135.136 flat angles P-C4'-P energy: -81.973 tors. eta vs tors. theta energy: -169.706 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1933.248794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.248794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.103676 (E_RNA) where: Base-Base interactions energy: -1383.013 where: short stacking energy: -566.090 Base-Backbone interact. energy: -1.464 local terms energy: -552.627626 where: bonds (distance) C4'-P energy: -109.242 bonds (distance) P-C4' energy: -111.119 flat angles C4'-P-C4' energy: -93.094 flat angles P-C4'-P energy: -89.075 tors. eta vs tors. theta energy: -150.097 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1912.093005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.093005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.243954 (E_RNA) where: Base-Base interactions energy: -1379.829 where: short stacking energy: -556.889 Base-Backbone interact. energy: 1.265 local terms energy: -537.680284 where: bonds (distance) C4'-P energy: -96.047 bonds (distance) P-C4' energy: -99.524 flat angles C4'-P-C4' energy: -125.591 flat angles P-C4'-P energy: -65.710 tors. eta vs tors. theta energy: -150.809 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1842.262351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.262351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.196635 (E_RNA) where: Base-Base interactions energy: -1351.621 where: short stacking energy: -554.796 Base-Backbone interact. energy: 3.945 local terms energy: -499.520017 where: bonds (distance) C4'-P energy: -70.084 bonds (distance) P-C4' energy: -95.128 flat angles C4'-P-C4' energy: -114.608 flat angles P-C4'-P energy: -76.487 tors. eta vs tors. theta energy: -143.212 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1721.279965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.279965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.860644 (E_RNA) where: Base-Base interactions energy: -1243.045 where: short stacking energy: -525.272 Base-Backbone interact. energy: 6.378 local terms energy: -492.194448 where: bonds (distance) C4'-P energy: -78.823 bonds (distance) P-C4' energy: -107.201 flat angles C4'-P-C4' energy: -115.859 flat angles P-C4'-P energy: -58.666 tors. eta vs tors. theta energy: -131.646 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: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1744.442919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.442919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.916488 (E_RNA) where: Base-Base interactions energy: -1254.856 where: short stacking energy: -542.262 Base-Backbone interact. energy: 0.866 local terms energy: -497.926432 where: bonds (distance) C4'-P energy: -77.407 bonds (distance) P-C4' energy: -94.450 flat angles C4'-P-C4' energy: -118.961 flat angles P-C4'-P energy: -60.492 tors. eta vs tors. theta energy: -146.617 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1462.109741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.109741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.262725 (E_RNA) where: Base-Base interactions energy: -1010.133 where: short stacking energy: -427.336 Base-Backbone interact. energy: -3.868 local terms energy: -461.261818 where: bonds (distance) C4'-P energy: -78.138 bonds (distance) P-C4' energy: -106.478 flat angles C4'-P-C4' energy: -106.174 flat angles P-C4'-P energy: -68.992 tors. eta vs tors. theta energy: -101.480 Dist. restrs. and SS energy: 13.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2173.306494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.306494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.008769 (E_RNA) where: Base-Base interactions energy: -1578.134 where: short stacking energy: -664.351 Base-Backbone interact. energy: -1.959 local terms energy: -596.915140 where: bonds (distance) C4'-P energy: -97.571 bonds (distance) P-C4' energy: -109.424 flat angles C4'-P-C4' energy: -131.124 flat angles P-C4'-P energy: -81.710 tors. eta vs tors. theta energy: -177.085 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: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2134.602085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.602085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.411026 (E_RNA) where: Base-Base interactions energy: -1544.042 where: short stacking energy: -624.137 Base-Backbone interact. energy: -4.581 local terms energy: -588.788397 where: bonds (distance) C4'-P energy: -110.536 bonds (distance) P-C4' energy: -124.778 flat angles C4'-P-C4' energy: -117.730 flat angles P-C4'-P energy: -73.786 tors. eta vs tors. theta energy: -161.959 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2062.214040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.214040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.200699 (E_RNA) where: Base-Base interactions energy: -1467.903 where: short stacking energy: -599.682 Base-Backbone interact. energy: -1.500 local terms energy: -599.797776 where: bonds (distance) C4'-P energy: -100.079 bonds (distance) P-C4' energy: -121.259 flat angles C4'-P-C4' energy: -119.918 flat angles P-C4'-P energy: -95.619 tors. eta vs tors. theta energy: -162.924 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2012.900425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.900425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.946477 (E_RNA) where: Base-Base interactions energy: -1428.523 where: short stacking energy: -604.246 Base-Backbone interact. energy: -1.757 local terms energy: -585.666500 where: bonds (distance) C4'-P energy: -111.305 bonds (distance) P-C4' energy: -111.387 flat angles C4'-P-C4' energy: -118.650 flat angles P-C4'-P energy: -82.759 tors. eta vs tors. theta energy: -161.565 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1952.099603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.099603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.222956 (E_RNA) where: Base-Base interactions energy: -1397.107 where: short stacking energy: -594.831 Base-Backbone interact. energy: -1.285 local terms energy: -557.830938 where: bonds (distance) C4'-P energy: -91.976 bonds (distance) P-C4' energy: -105.308 flat angles C4'-P-C4' energy: -115.385 flat angles P-C4'-P energy: -84.311 tors. eta vs tors. theta energy: -160.851 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1908.141925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.141925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.447818 (E_RNA) where: Base-Base interactions energy: -1360.278 where: short stacking energy: -553.210 Base-Backbone interact. energy: -0.340 local terms energy: -552.829319 where: bonds (distance) C4'-P energy: -99.205 bonds (distance) P-C4' energy: -105.441 flat angles C4'-P-C4' energy: -116.535 flat angles P-C4'-P energy: -76.348 tors. eta vs tors. theta energy: -155.300 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1846.579206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.579206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.204761 (E_RNA) where: Base-Base interactions energy: -1325.910 where: short stacking energy: -541.202 Base-Backbone interact. energy: 0.618 local terms energy: -526.913020 where: bonds (distance) C4'-P energy: -105.246 bonds (distance) P-C4' energy: -107.990 flat angles C4'-P-C4' energy: -106.638 flat angles P-C4'-P energy: -73.159 tors. eta vs tors. theta energy: -133.879 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1670.471367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.471367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.493205 (E_RNA) where: Base-Base interactions energy: -1218.520 where: short stacking energy: -503.802 Base-Backbone interact. energy: -0.523 local terms energy: -455.449980 where: bonds (distance) C4'-P energy: -92.051 bonds (distance) P-C4' energy: -70.958 flat angles C4'-P-C4' energy: -99.646 flat angles P-C4'-P energy: -60.991 tors. eta vs tors. theta energy: -131.805 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: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1696.950812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.950812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.273797 (E_RNA) where: Base-Base interactions energy: -1232.970 where: short stacking energy: -494.265 Base-Backbone interact. energy: -0.731 local terms energy: -470.572426 where: bonds (distance) C4'-P energy: -82.292 bonds (distance) P-C4' energy: -83.294 flat angles C4'-P-C4' energy: -106.461 flat angles P-C4'-P energy: -73.056 tors. eta vs tors. theta energy: -125.468 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1457.005430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.005430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.577752 (E_RNA) where: Base-Base interactions energy: -1047.371 where: short stacking energy: -417.645 Base-Backbone interact. energy: -0.680 local terms energy: -419.526643 where: bonds (distance) C4'-P energy: -79.728 bonds (distance) P-C4' energy: -100.865 flat angles C4'-P-C4' energy: -98.161 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -94.032 Dist. restrs. and SS energy: 10.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2200.637523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.637523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.976201 (E_RNA) where: Base-Base interactions energy: -1582.631 where: short stacking energy: -655.797 Base-Backbone interact. energy: -2.844 local terms energy: -616.500856 where: bonds (distance) C4'-P energy: -105.858 bonds (distance) P-C4' energy: -117.163 flat angles C4'-P-C4' energy: -130.070 flat angles P-C4'-P energy: -90.983 tors. eta vs tors. theta energy: -172.427 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2113.768357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.768357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.706333 (E_RNA) where: Base-Base interactions energy: -1527.341 where: short stacking energy: -651.752 Base-Backbone interact. energy: -0.083 local terms energy: -594.281915 where: bonds (distance) C4'-P energy: -103.749 bonds (distance) P-C4' energy: -106.042 flat angles C4'-P-C4' energy: -131.655 flat angles P-C4'-P energy: -71.624 tors. eta vs tors. theta energy: -181.212 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2070.415573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.415573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.001005 (E_RNA) where: Base-Base interactions energy: -1506.590 where: short stacking energy: -613.893 Base-Backbone interact. energy: -1.413 local terms energy: -569.998219 where: bonds (distance) C4'-P energy: -101.663 bonds (distance) P-C4' energy: -120.299 flat angles C4'-P-C4' energy: -118.146 flat angles P-C4'-P energy: -69.761 tors. eta vs tors. theta energy: -160.128 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1985.032558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.032558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.868051 (E_RNA) where: Base-Base interactions energy: -1441.702 where: short stacking energy: -590.345 Base-Backbone interact. energy: -2.677 local terms energy: -542.489362 where: bonds (distance) C4'-P energy: -92.288 bonds (distance) P-C4' energy: -94.826 flat angles C4'-P-C4' energy: -119.557 flat angles P-C4'-P energy: -71.612 tors. eta vs tors. theta energy: -164.207 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1998.302388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.302388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.494208 (E_RNA) where: Base-Base interactions energy: -1442.043 where: short stacking energy: -594.905 Base-Backbone interact. energy: -0.998 local terms energy: -559.452554 where: bonds (distance) C4'-P energy: -93.441 bonds (distance) P-C4' energy: -103.165 flat angles C4'-P-C4' energy: -112.816 flat angles P-C4'-P energy: -75.029 tors. eta vs tors. theta energy: -175.001 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1892.814309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.814309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.240736 (E_RNA) where: Base-Base interactions energy: -1380.979 where: short stacking energy: -564.660 Base-Backbone interact. energy: -1.596 local terms energy: -517.666281 where: bonds (distance) C4'-P energy: -93.891 bonds (distance) P-C4' energy: -98.586 flat angles C4'-P-C4' energy: -101.830 flat angles P-C4'-P energy: -74.840 tors. eta vs tors. theta energy: -148.519 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1853.600458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.600458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.251041 (E_RNA) where: Base-Base interactions energy: -1354.121 where: short stacking energy: -541.424 Base-Backbone interact. energy: 0.761 local terms energy: -506.890468 where: bonds (distance) C4'-P energy: -80.273 bonds (distance) P-C4' energy: -94.376 flat angles C4'-P-C4' energy: -116.874 flat angles P-C4'-P energy: -79.012 tors. eta vs tors. theta energy: -136.355 Dist. restrs. and SS energy: 6.651 (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: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1714.025131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.025131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.771975 (E_RNA) where: Base-Base interactions energy: -1229.193 where: short stacking energy: -510.289 Base-Backbone interact. energy: -1.279 local terms energy: -488.299679 where: bonds (distance) C4'-P energy: -75.976 bonds (distance) P-C4' energy: -95.849 flat angles C4'-P-C4' energy: -117.774 flat angles P-C4'-P energy: -64.465 tors. eta vs tors. theta energy: -134.235 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: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1660.347018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.347018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.222731 (E_RNA) where: Base-Base interactions energy: -1216.421 where: short stacking energy: -506.838 Base-Backbone interact. energy: -0.350 local terms energy: -452.451710 where: bonds (distance) C4'-P energy: -85.212 bonds (distance) P-C4' energy: -89.330 flat angles C4'-P-C4' energy: -95.385 flat angles P-C4'-P energy: -64.300 tors. eta vs tors. theta energy: -118.224 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: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1502.620148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.620148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.346834 (E_RNA) where: Base-Base interactions energy: -1071.994 where: short stacking energy: -456.502 Base-Backbone interact. energy: -2.077 local terms energy: -440.276022 where: bonds (distance) C4'-P energy: -93.949 bonds (distance) P-C4' energy: -85.757 flat angles C4'-P-C4' energy: -100.987 flat angles P-C4'-P energy: -61.050 tors. eta vs tors. theta energy: -98.533 Dist. restrs. and SS energy: 11.727 (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: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2182.623418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.623418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.021582 (E_RNA) where: Base-Base interactions energy: -1558.132 where: short stacking energy: -652.220 Base-Backbone interact. energy: -2.148 local terms energy: -623.741797 where: bonds (distance) C4'-P energy: -112.226 bonds (distance) P-C4' energy: -114.866 flat angles C4'-P-C4' energy: -135.303 flat angles P-C4'-P energy: -87.855 tors. eta vs tors. theta energy: -173.491 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2112.173859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.173859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.891746 (E_RNA) where: Base-Base interactions energy: -1524.285 where: short stacking energy: -640.371 Base-Backbone interact. energy: -1.314 local terms energy: -593.292597 where: bonds (distance) C4'-P energy: -115.745 bonds (distance) P-C4' energy: -104.165 flat angles C4'-P-C4' energy: -122.471 flat angles P-C4'-P energy: -78.919 tors. eta vs tors. theta energy: -171.994 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2061.752764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.752764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.894083 (E_RNA) where: Base-Base interactions energy: -1485.596 where: short stacking energy: -613.615 Base-Backbone interact. energy: -1.073 local terms energy: -582.225623 where: bonds (distance) C4'-P energy: -88.023 bonds (distance) P-C4' energy: -118.814 flat angles C4'-P-C4' energy: -121.671 flat angles P-C4'-P energy: -84.660 tors. eta vs tors. theta energy: -169.057 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: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1998.105928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.105928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.570932 (E_RNA) where: Base-Base interactions energy: -1448.799 where: short stacking energy: -589.783 Base-Backbone interact. energy: 1.042 local terms energy: -555.813888 where: bonds (distance) C4'-P energy: -90.994 bonds (distance) P-C4' energy: -106.383 flat angles C4'-P-C4' energy: -122.619 flat angles P-C4'-P energy: -78.278 tors. eta vs tors. theta energy: -157.541 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1948.017844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.017844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.155061 (E_RNA) where: Base-Base interactions energy: -1388.511 where: short stacking energy: -570.369 Base-Backbone interact. energy: -0.278 local terms energy: -563.366062 where: bonds (distance) C4'-P energy: -94.756 bonds (distance) P-C4' energy: -110.942 flat angles C4'-P-C4' energy: -119.959 flat angles P-C4'-P energy: -85.825 tors. eta vs tors. theta energy: -151.884 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1920.786601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.786601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.134190 (E_RNA) where: Base-Base interactions energy: -1367.514 where: short stacking energy: -564.180 Base-Backbone interact. energy: 0.494 local terms energy: -557.114343 where: bonds (distance) C4'-P energy: -96.088 bonds (distance) P-C4' energy: -113.742 flat angles C4'-P-C4' energy: -118.819 flat angles P-C4'-P energy: -74.756 tors. eta vs tors. theta energy: -153.709 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1795.978162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.978162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.489479 (E_RNA) where: Base-Base interactions energy: -1321.365 where: short stacking energy: -524.745 Base-Backbone interact. energy: -2.268 local terms energy: -481.856541 where: bonds (distance) C4'-P energy: -82.412 bonds (distance) P-C4' energy: -105.664 flat angles C4'-P-C4' energy: -101.300 flat angles P-C4'-P energy: -61.073 tors. eta vs tors. theta energy: -131.408 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1694.262876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.262876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.505996 (E_RNA) where: Base-Base interactions energy: -1199.449 where: short stacking energy: -517.713 Base-Backbone interact. energy: -2.564 local terms energy: -496.493303 where: bonds (distance) C4'-P energy: -61.431 bonds (distance) P-C4' energy: -115.211 flat angles C4'-P-C4' energy: -101.753 flat angles P-C4'-P energy: -75.683 tors. eta vs tors. theta energy: -142.414 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1720.140376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.140376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.248516 (E_RNA) where: Base-Base interactions energy: -1258.258 where: short stacking energy: -496.930 Base-Backbone interact. energy: 3.365 local terms energy: -469.355060 where: bonds (distance) C4'-P energy: -74.467 bonds (distance) P-C4' energy: -92.024 flat angles C4'-P-C4' energy: -110.506 flat angles P-C4'-P energy: -58.867 tors. eta vs tors. theta energy: -133.491 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1436.558347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.558347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.776670 (E_RNA) where: Base-Base interactions energy: -1036.555 where: short stacking energy: -420.009 Base-Backbone interact. energy: -3.370 local terms energy: -407.851895 where: bonds (distance) C4'-P energy: -85.848 bonds (distance) P-C4' energy: -75.539 flat angles C4'-P-C4' energy: -99.899 flat angles P-C4'-P energy: -61.998 tors. eta vs tors. theta energy: -84.567 Dist. restrs. and SS energy: 11.218 (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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2186.487333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.487333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.777504 (E_RNA) where: Base-Base interactions energy: -1573.816 where: short stacking energy: -653.482 Base-Backbone interact. energy: -2.204 local terms energy: -611.756561 where: bonds (distance) C4'-P energy: -107.824 bonds (distance) P-C4' energy: -119.005 flat angles C4'-P-C4' energy: -131.797 flat angles P-C4'-P energy: -80.849 tors. eta vs tors. theta energy: -172.281 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2136.263930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.263930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.125419 (E_RNA) where: Base-Base interactions energy: -1559.920 where: short stacking energy: -659.148 Base-Backbone interact. energy: -1.926 local terms energy: -584.279058 where: bonds (distance) C4'-P energy: -99.748 bonds (distance) P-C4' energy: -97.528 flat angles C4'-P-C4' energy: -121.770 flat angles P-C4'-P energy: -86.028 tors. eta vs tors. theta energy: -179.205 Dist. restrs. and SS energy: 9.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2107.292900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.292900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.640522 (E_RNA) where: Base-Base interactions energy: -1511.581 where: short stacking energy: -620.078 Base-Backbone interact. energy: -2.835 local terms energy: -600.225280 where: bonds (distance) C4'-P energy: -106.456 bonds (distance) P-C4' energy: -122.111 flat angles C4'-P-C4' energy: -122.103 flat angles P-C4'-P energy: -82.886 tors. eta vs tors. theta energy: -166.669 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1974.982200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.982200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.044468 (E_RNA) where: Base-Base interactions energy: -1412.511 where: short stacking energy: -581.586 Base-Backbone interact. energy: -0.224 local terms energy: -568.309602 where: bonds (distance) C4'-P energy: -104.294 bonds (distance) P-C4' energy: -104.158 flat angles C4'-P-C4' energy: -120.324 flat angles P-C4'-P energy: -78.243 tors. eta vs tors. theta energy: -161.291 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1964.162876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.162876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.677527 (E_RNA) where: Base-Base interactions energy: -1414.905 where: short stacking energy: -590.214 Base-Backbone interact. energy: 0.218 local terms energy: -552.990561 where: bonds (distance) C4'-P energy: -113.839 bonds (distance) P-C4' energy: -100.762 flat angles C4'-P-C4' energy: -105.669 flat angles P-C4'-P energy: -79.368 tors. eta vs tors. theta energy: -153.353 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: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1917.203756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.203756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.672482 (E_RNA) where: Base-Base interactions energy: -1408.269 where: short stacking energy: -583.697 Base-Backbone interact. energy: -4.032 local terms energy: -507.370801 where: bonds (distance) C4'-P energy: -91.842 bonds (distance) P-C4' energy: -94.705 flat angles C4'-P-C4' energy: -110.508 flat angles P-C4'-P energy: -74.478 tors. eta vs tors. theta energy: -135.838 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1840.949440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.949440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.419697 (E_RNA) where: Base-Base interactions energy: -1317.279 where: short stacking energy: -526.456 Base-Backbone interact. energy: -1.580 local terms energy: -528.560599 where: bonds (distance) C4'-P energy: -101.632 bonds (distance) P-C4' energy: -102.190 flat angles C4'-P-C4' energy: -120.949 flat angles P-C4'-P energy: -53.710 tors. eta vs tors. theta energy: -150.079 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: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1678.405685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.405685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.582825 (E_RNA) where: Base-Base interactions energy: -1203.584 where: short stacking energy: -513.771 Base-Backbone interact. energy: -2.766 local terms energy: -477.233031 where: bonds (distance) C4'-P energy: -91.493 bonds (distance) P-C4' energy: -82.713 flat angles C4'-P-C4' energy: -107.856 flat angles P-C4'-P energy: -68.351 tors. eta vs tors. theta energy: -126.820 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: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1705.638364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.638364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.392617 (E_RNA) where: Base-Base interactions energy: -1255.848 where: short stacking energy: -489.241 Base-Backbone interact. energy: -2.824 local terms energy: -460.720789 where: bonds (distance) C4'-P energy: -91.126 bonds (distance) P-C4' energy: -84.191 flat angles C4'-P-C4' energy: -91.514 flat angles P-C4'-P energy: -54.271 tors. eta vs tors. theta energy: -139.618 Dist. restrs. and SS energy: 13.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1470.089719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.089719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.578239 (E_RNA) where: Base-Base interactions energy: -1058.149 where: short stacking energy: -419.161 Base-Backbone interact. energy: 1.746 local terms energy: -427.174684 where: bonds (distance) C4'-P energy: -95.698 bonds (distance) P-C4' energy: -77.296 flat angles C4'-P-C4' energy: -102.639 flat angles P-C4'-P energy: -60.779 tors. eta vs tors. theta energy: -90.763 Dist. restrs. and SS energy: 13.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2174.379832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.379832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.730565 (E_RNA) where: Base-Base interactions energy: -1564.427 where: short stacking energy: -650.255 Base-Backbone interact. energy: -1.914 local terms energy: -609.388913 where: bonds (distance) C4'-P energy: -105.357 bonds (distance) P-C4' energy: -115.315 flat angles C4'-P-C4' energy: -131.585 flat angles P-C4'-P energy: -91.522 tors. eta vs tors. theta energy: -165.610 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2122.494877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.494877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.214825 (E_RNA) where: Base-Base interactions energy: -1517.645 where: short stacking energy: -624.143 Base-Backbone interact. energy: -2.959 local terms energy: -608.610057 where: bonds (distance) C4'-P energy: -107.284 bonds (distance) P-C4' energy: -117.933 flat angles C4'-P-C4' energy: -133.155 flat angles P-C4'-P energy: -80.837 tors. eta vs tors. theta energy: -169.401 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: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2119.614466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.614466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.782897 (E_RNA) where: Base-Base interactions energy: -1508.605 where: short stacking energy: -619.226 Base-Backbone interact. energy: -3.100 local terms energy: -616.077833 where: bonds (distance) C4'-P energy: -108.147 bonds (distance) P-C4' energy: -113.440 flat angles C4'-P-C4' energy: -140.862 flat angles P-C4'-P energy: -86.835 tors. eta vs tors. theta energy: -166.794 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1991.224013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.224013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.380711 (E_RNA) where: Base-Base interactions energy: -1419.724 where: short stacking energy: -584.570 Base-Backbone interact. energy: -3.072 local terms energy: -573.584706 where: bonds (distance) C4'-P energy: -104.028 bonds (distance) P-C4' energy: -107.162 flat angles C4'-P-C4' energy: -127.454 flat angles P-C4'-P energy: -76.346 tors. eta vs tors. theta energy: -158.595 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1953.182816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.182816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.958806 (E_RNA) where: Base-Base interactions energy: -1416.843 where: short stacking energy: -583.375 Base-Backbone interact. energy: -2.073 local terms energy: -537.042630 where: bonds (distance) C4'-P energy: -93.944 bonds (distance) P-C4' energy: -102.914 flat angles C4'-P-C4' energy: -126.952 flat angles P-C4'-P energy: -62.784 tors. eta vs tors. theta energy: -150.448 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: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1902.759875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.759875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.066993 (E_RNA) where: Base-Base interactions energy: -1383.970 where: short stacking energy: -583.510 Base-Backbone interact. energy: -2.500 local terms energy: -519.596755 where: bonds (distance) C4'-P energy: -80.978 bonds (distance) P-C4' energy: -100.473 flat angles C4'-P-C4' energy: -120.725 flat angles P-C4'-P energy: -75.041 tors. eta vs tors. theta energy: -142.380 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1871.850069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.850069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.680156 (E_RNA) where: Base-Base interactions energy: -1393.699 where: short stacking energy: -570.176 Base-Backbone interact. energy: 3.678 local terms energy: -488.658889 where: bonds (distance) C4'-P energy: -96.230 bonds (distance) P-C4' energy: -68.037 flat angles C4'-P-C4' energy: -118.329 flat angles P-C4'-P energy: -67.065 tors. eta vs tors. theta energy: -138.998 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1811.152292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.152292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.873888 (E_RNA) where: Base-Base interactions energy: -1290.480 where: short stacking energy: -532.674 Base-Backbone interact. energy: 0.021 local terms energy: -526.414034 where: bonds (distance) C4'-P energy: -84.227 bonds (distance) P-C4' energy: -96.774 flat angles C4'-P-C4' energy: -115.205 flat angles P-C4'-P energy: -78.790 tors. eta vs tors. theta energy: -151.418 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1645.879719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.879719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.292305 (E_RNA) where: Base-Base interactions energy: -1162.707 where: short stacking energy: -478.133 Base-Backbone interact. energy: 4.892 local terms energy: -492.476718 where: bonds (distance) C4'-P energy: -96.080 bonds (distance) P-C4' energy: -74.762 flat angles C4'-P-C4' energy: -112.349 flat angles P-C4'-P energy: -72.395 tors. eta vs tors. theta energy: -136.891 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1478.297316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.297316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.869495 (E_RNA) where: Base-Base interactions energy: -1069.595 where: short stacking energy: -439.783 Base-Backbone interact. energy: 4.908 local terms energy: -425.182197 where: bonds (distance) C4'-P energy: -79.392 bonds (distance) P-C4' energy: -72.500 flat angles C4'-P-C4' energy: -103.084 flat angles P-C4'-P energy: -65.974 tors. eta vs tors. theta energy: -104.232 Dist. restrs. and SS energy: 11.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2196.002365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.002365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.296889 (E_RNA) where: Base-Base interactions energy: -1566.871 where: short stacking energy: -656.918 Base-Backbone interact. energy: -2.919 local terms energy: -630.506887 where: bonds (distance) C4'-P energy: -115.093 bonds (distance) P-C4' energy: -117.420 flat angles C4'-P-C4' energy: -134.439 flat angles P-C4'-P energy: -81.573 tors. eta vs tors. theta energy: -181.982 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2150.045100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.045100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.843191 (E_RNA) where: Base-Base interactions energy: -1542.188 where: short stacking energy: -662.178 Base-Backbone interact. energy: -2.682 local terms energy: -605.972558 where: bonds (distance) C4'-P energy: -112.101 bonds (distance) P-C4' energy: -106.786 flat angles C4'-P-C4' energy: -129.895 flat angles P-C4'-P energy: -86.147 tors. eta vs tors. theta energy: -171.044 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2113.404061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.404061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.628582 (E_RNA) where: Base-Base interactions energy: -1537.933 where: short stacking energy: -631.889 Base-Backbone interact. energy: 0.997 local terms energy: -585.692545 where: bonds (distance) C4'-P energy: -102.863 bonds (distance) P-C4' energy: -101.902 flat angles C4'-P-C4' energy: -128.788 flat angles P-C4'-P energy: -80.902 tors. eta vs tors. theta energy: -171.237 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1989.703732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.703732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.105855 (E_RNA) where: Base-Base interactions energy: -1449.956 where: short stacking energy: -598.300 Base-Backbone interact. energy: 2.688 local terms energy: -547.837739 where: bonds (distance) C4'-P energy: -98.612 bonds (distance) P-C4' energy: -98.344 flat angles C4'-P-C4' energy: -126.076 flat angles P-C4'-P energy: -71.169 tors. eta vs tors. theta energy: -153.637 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1944.250109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.250109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.329513 (E_RNA) where: Base-Base interactions energy: -1403.751 where: short stacking energy: -557.820 Base-Backbone interact. energy: -1.927 local terms energy: -540.650937 where: bonds (distance) C4'-P energy: -101.987 bonds (distance) P-C4' energy: -92.197 flat angles C4'-P-C4' energy: -117.312 flat angles P-C4'-P energy: -80.513 tors. eta vs tors. theta energy: -148.642 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: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1922.309124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.309124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.304388 (E_RNA) where: Base-Base interactions energy: -1383.667 where: short stacking energy: -571.636 Base-Backbone interact. energy: -1.917 local terms energy: -541.720794 where: bonds (distance) C4'-P energy: -101.189 bonds (distance) P-C4' energy: -97.769 flat angles C4'-P-C4' energy: -115.631 flat angles P-C4'-P energy: -80.820 tors. eta vs tors. theta energy: -146.311 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: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1853.695368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.695368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.264225 (E_RNA) where: Base-Base interactions energy: -1346.021 where: short stacking energy: -552.630 Base-Backbone interact. energy: -2.275 local terms energy: -509.968366 where: bonds (distance) C4'-P energy: -87.938 bonds (distance) P-C4' energy: -110.119 flat angles C4'-P-C4' energy: -94.743 flat angles P-C4'-P energy: -75.140 tors. eta vs tors. theta energy: -142.029 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1816.177324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.177324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.832001 (E_RNA) where: Base-Base interactions energy: -1334.736 where: short stacking energy: -543.789 Base-Backbone interact. energy: 1.168 local terms energy: -488.263586 where: bonds (distance) C4'-P energy: -87.560 bonds (distance) P-C4' energy: -87.766 flat angles C4'-P-C4' energy: -98.546 flat angles P-C4'-P energy: -79.804 tors. eta vs tors. theta energy: -134.588 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: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1631.522508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.522508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.594937 (E_RNA) where: Base-Base interactions energy: -1177.067 where: short stacking energy: -475.022 Base-Backbone interact. energy: 0.877 local terms energy: -461.405396 where: bonds (distance) C4'-P energy: -71.375 bonds (distance) P-C4' energy: -107.970 flat angles C4'-P-C4' energy: -102.399 flat angles P-C4'-P energy: -67.426 tors. eta vs tors. theta energy: -112.235 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: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1451.590108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.590108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.869856 (E_RNA) where: Base-Base interactions energy: -1042.121 where: short stacking energy: -432.652 Base-Backbone interact. energy: 5.578 local terms energy: -428.326647 where: bonds (distance) C4'-P energy: -84.761 bonds (distance) P-C4' energy: -92.838 flat angles C4'-P-C4' energy: -95.577 flat angles P-C4'-P energy: -54.112 tors. eta vs tors. theta energy: -101.039 Dist. restrs. and SS energy: 13.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2217.752569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.752569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.533074 (E_RNA) where: Base-Base interactions energy: -1578.996 where: short stacking energy: -653.434 Base-Backbone interact. energy: -0.894 local terms energy: -641.642876 where: bonds (distance) C4'-P energy: -107.877 bonds (distance) P-C4' energy: -112.872 flat angles C4'-P-C4' energy: -140.774 flat angles P-C4'-P energy: -93.308 tors. eta vs tors. theta energy: -186.812 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: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2126.176373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.176373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.277781 (E_RNA) where: Base-Base interactions energy: -1524.659 where: short stacking energy: -649.568 Base-Backbone interact. energy: -2.645 local terms energy: -599.973853 where: bonds (distance) C4'-P energy: -112.108 bonds (distance) P-C4' energy: -107.021 flat angles C4'-P-C4' energy: -128.198 flat angles P-C4'-P energy: -84.149 tors. eta vs tors. theta energy: -168.497 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2079.815252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.815252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.617435 (E_RNA) where: Base-Base interactions energy: -1517.149 where: short stacking energy: -623.487 Base-Backbone interact. energy: -1.346 local terms energy: -571.122365 where: bonds (distance) C4'-P energy: -106.128 bonds (distance) P-C4' energy: -101.641 flat angles C4'-P-C4' energy: -116.277 flat angles P-C4'-P energy: -81.534 tors. eta vs tors. theta energy: -165.543 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2001.349592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.349592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.848414 (E_RNA) where: Base-Base interactions energy: -1433.837 where: short stacking energy: -592.607 Base-Backbone interact. energy: -1.378 local terms energy: -570.633315 where: bonds (distance) C4'-P energy: -95.269 bonds (distance) P-C4' energy: -111.693 flat angles C4'-P-C4' energy: -133.114 flat angles P-C4'-P energy: -70.279 tors. eta vs tors. theta energy: -160.279 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1916.055608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.055608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.467472 (E_RNA) where: Base-Base interactions energy: -1394.621 where: short stacking energy: -581.059 Base-Backbone interact. energy: -3.035 local terms energy: -521.811078 where: bonds (distance) C4'-P energy: -78.412 bonds (distance) P-C4' energy: -101.771 flat angles C4'-P-C4' energy: -113.294 flat angles P-C4'-P energy: -71.450 tors. eta vs tors. theta energy: -156.884 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1879.519235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.519235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.331372 (E_RNA) where: Base-Base interactions energy: -1347.746 where: short stacking energy: -552.926 Base-Backbone interact. energy: -3.292 local terms energy: -534.293325 where: bonds (distance) C4'-P energy: -82.112 bonds (distance) P-C4' energy: -99.681 flat angles C4'-P-C4' energy: -117.357 flat angles P-C4'-P energy: -81.422 tors. eta vs tors. theta energy: -153.721 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1823.409928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.409928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.558577 (E_RNA) where: Base-Base interactions energy: -1295.077 where: short stacking energy: -506.102 Base-Backbone interact. energy: -1.733 local terms energy: -528.748041 where: bonds (distance) C4'-P energy: -104.326 bonds (distance) P-C4' energy: -100.088 flat angles C4'-P-C4' energy: -100.780 flat angles P-C4'-P energy: -82.110 tors. eta vs tors. theta energy: -141.445 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: 295 Temperature: 1.250000 Total energy: -1804.128215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.128215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.006526 (E_RNA) where: Base-Base interactions energy: -1311.883 where: short stacking energy: -558.077 Base-Backbone interact. energy: 0.758 local terms energy: -499.881930 where: bonds (distance) C4'-P energy: -84.330 bonds (distance) P-C4' energy: -89.694 flat angles C4'-P-C4' energy: -104.743 flat angles P-C4'-P energy: -76.747 tors. eta vs tors. theta energy: -144.368 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1643.857198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.857198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.985808 (E_RNA) where: Base-Base interactions energy: -1169.226 where: short stacking energy: -483.507 Base-Backbone interact. energy: -2.887 local terms energy: -475.873562 where: bonds (distance) C4'-P energy: -81.663 bonds (distance) P-C4' energy: -96.850 flat angles C4'-P-C4' energy: -108.793 flat angles P-C4'-P energy: -66.005 tors. eta vs tors. theta energy: -122.563 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1453.661303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.661303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.829992 (E_RNA) where: Base-Base interactions energy: -1017.120 where: short stacking energy: -416.716 Base-Backbone interact. energy: 0.747 local terms energy: -450.457631 where: bonds (distance) C4'-P energy: -86.959 bonds (distance) P-C4' energy: -104.960 flat angles C4'-P-C4' energy: -91.834 flat angles P-C4'-P energy: -74.181 tors. eta vs tors. theta energy: -92.523 Dist. restrs. and SS energy: 13.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2216.209972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.209972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.072834 (E_RNA) where: Base-Base interactions energy: -1595.971 where: short stacking energy: -678.005 Base-Backbone interact. energy: -1.173 local terms energy: -622.928713 where: bonds (distance) C4'-P energy: -106.337 bonds (distance) P-C4' energy: -104.180 flat angles C4'-P-C4' energy: -127.556 flat angles P-C4'-P energy: -92.994 tors. eta vs tors. theta energy: -191.863 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2147.230390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.230390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.552952 (E_RNA) where: Base-Base interactions energy: -1527.022 where: short stacking energy: -637.888 Base-Backbone interact. energy: -2.376 local terms energy: -619.154382 where: bonds (distance) C4'-P energy: -110.047 bonds (distance) P-C4' energy: -102.581 flat angles C4'-P-C4' energy: -139.582 flat angles P-C4'-P energy: -99.758 tors. eta vs tors. theta energy: -167.187 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2106.998938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.998938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.012648 (E_RNA) where: Base-Base interactions energy: -1534.707 where: short stacking energy: -627.855 Base-Backbone interact. energy: -1.248 local terms energy: -579.057285 where: bonds (distance) C4'-P energy: -107.691 bonds (distance) P-C4' energy: -97.565 flat angles C4'-P-C4' energy: -122.256 flat angles P-C4'-P energy: -77.357 tors. eta vs tors. theta energy: -174.187 Dist. restrs. and SS energy: 8.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1999.982674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.982674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.602592 (E_RNA) where: Base-Base interactions energy: -1450.365 where: short stacking energy: -595.907 Base-Backbone interact. energy: -2.916 local terms energy: -552.321864 where: bonds (distance) C4'-P energy: -92.638 bonds (distance) P-C4' energy: -100.865 flat angles C4'-P-C4' energy: -121.995 flat angles P-C4'-P energy: -79.166 tors. eta vs tors. theta energy: -157.658 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1958.312224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.312224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.664145 (E_RNA) where: Base-Base interactions energy: -1417.559 where: short stacking energy: -586.673 Base-Backbone interact. energy: -0.845 local terms energy: -544.260237 where: bonds (distance) C4'-P energy: -92.937 bonds (distance) P-C4' energy: -97.691 flat angles C4'-P-C4' energy: -118.180 flat angles P-C4'-P energy: -85.579 tors. eta vs tors. theta energy: -149.872 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1897.479956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.479956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.582362 (E_RNA) where: Base-Base interactions energy: -1401.049 where: short stacking energy: -583.266 Base-Backbone interact. energy: -3.323 local terms energy: -498.211078 where: bonds (distance) C4'-P energy: -81.957 bonds (distance) P-C4' energy: -82.293 flat angles C4'-P-C4' energy: -119.026 flat angles P-C4'-P energy: -69.424 tors. eta vs tors. theta energy: -145.511 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1847.851024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.851024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.663284 (E_RNA) where: Base-Base interactions energy: -1310.949 where: short stacking energy: -552.513 Base-Backbone interact. energy: -3.260 local terms energy: -538.453738 where: bonds (distance) C4'-P energy: -105.005 bonds (distance) P-C4' energy: -102.652 flat angles C4'-P-C4' energy: -111.603 flat angles P-C4'-P energy: -68.656 tors. eta vs tors. theta energy: -150.537 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1777.475623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.475623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.060337 (E_RNA) where: Base-Base interactions energy: -1293.615 where: short stacking energy: -513.949 Base-Backbone interact. energy: -1.449 local terms energy: -488.996104 where: bonds (distance) C4'-P energy: -92.123 bonds (distance) P-C4' energy: -85.018 flat angles C4'-P-C4' energy: -111.659 flat angles P-C4'-P energy: -69.253 tors. eta vs tors. theta energy: -130.943 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1663.927019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.927019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.134932 (E_RNA) where: Base-Base interactions energy: -1189.075 where: short stacking energy: -479.837 Base-Backbone interact. energy: -2.595 local terms energy: -479.464953 where: bonds (distance) C4'-P energy: -76.266 bonds (distance) P-C4' energy: -91.246 flat angles C4'-P-C4' energy: -119.689 flat angles P-C4'-P energy: -65.495 tors. eta vs tors. theta energy: -126.770 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1455.170410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.170410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.195660 (E_RNA) where: Base-Base interactions energy: -1070.586 where: short stacking energy: -425.196 Base-Backbone interact. energy: 0.462 local terms energy: -399.072068 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -79.838 flat angles C4'-P-C4' energy: -108.873 flat angles P-C4'-P energy: -55.055 tors. eta vs tors. theta energy: -105.150 Dist. restrs. and SS energy: 14.025 (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: 297 Temperature: 0.900000 Total energy: -2212.443916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.443916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.639724 (E_RNA) where: Base-Base interactions energy: -1595.443 where: short stacking energy: -674.785 Base-Backbone interact. energy: -0.463 local terms energy: -618.733703 where: bonds (distance) C4'-P energy: -109.084 bonds (distance) P-C4' energy: -103.289 flat angles C4'-P-C4' energy: -132.234 flat angles P-C4'-P energy: -86.300 tors. eta vs tors. theta energy: -187.827 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2121.459031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.459031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.550593 (E_RNA) where: Base-Base interactions energy: -1504.773 where: short stacking energy: -654.189 Base-Backbone interact. energy: -0.184 local terms energy: -618.594249 where: bonds (distance) C4'-P energy: -107.866 bonds (distance) P-C4' energy: -123.496 flat angles C4'-P-C4' energy: -129.717 flat angles P-C4'-P energy: -83.797 tors. eta vs tors. theta energy: -173.718 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2093.066604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.066604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.423939 (E_RNA) where: Base-Base interactions energy: -1526.286 where: short stacking energy: -624.713 Base-Backbone interact. energy: -1.763 local terms energy: -575.374632 where: bonds (distance) C4'-P energy: -101.063 bonds (distance) P-C4' energy: -99.110 flat angles C4'-P-C4' energy: -122.713 flat angles P-C4'-P energy: -89.414 tors. eta vs tors. theta energy: -163.076 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2043.902709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.902709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.224269 (E_RNA) where: Base-Base interactions energy: -1462.827 where: short stacking energy: -604.665 Base-Backbone interact. energy: -2.351 local terms energy: -586.046917 where: bonds (distance) C4'-P energy: -91.797 bonds (distance) P-C4' energy: -112.121 flat angles C4'-P-C4' energy: -125.784 flat angles P-C4'-P energy: -79.464 tors. eta vs tors. theta energy: -176.882 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1915.299011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.299011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.524154 (E_RNA) where: Base-Base interactions energy: -1390.718 where: short stacking energy: -572.786 Base-Backbone interact. energy: -5.774 local terms energy: -523.032787 where: bonds (distance) C4'-P energy: -99.161 bonds (distance) P-C4' energy: -104.596 flat angles C4'-P-C4' energy: -106.592 flat angles P-C4'-P energy: -62.116 tors. eta vs tors. theta energy: -150.567 Dist. restrs. and SS energy: 4.225 (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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1863.269820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.269820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.967054 (E_RNA) where: Base-Base interactions energy: -1341.795 where: short stacking energy: -550.943 Base-Backbone interact. energy: -1.222 local terms energy: -526.950304 where: bonds (distance) C4'-P energy: -105.309 bonds (distance) P-C4' energy: -88.703 flat angles C4'-P-C4' energy: -118.390 flat angles P-C4'-P energy: -64.737 tors. eta vs tors. theta energy: -149.811 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1838.479240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.479240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.268965 (E_RNA) where: Base-Base interactions energy: -1341.924 where: short stacking energy: -551.596 Base-Backbone interact. energy: -1.903 local terms energy: -499.441394 where: bonds (distance) C4'-P energy: -89.963 bonds (distance) P-C4' energy: -93.939 flat angles C4'-P-C4' energy: -94.802 flat angles P-C4'-P energy: -70.674 tors. eta vs tors. theta energy: -150.064 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1777.909796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.909796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.868505 (E_RNA) where: Base-Base interactions energy: -1301.207 where: short stacking energy: -543.763 Base-Backbone interact. energy: 2.624 local terms energy: -486.285590 where: bonds (distance) C4'-P energy: -70.821 bonds (distance) P-C4' energy: -92.256 flat angles C4'-P-C4' energy: -106.969 flat angles P-C4'-P energy: -76.895 tors. eta vs tors. theta energy: -139.345 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1658.595968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.595968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.757330 (E_RNA) where: Base-Base interactions energy: -1180.103 where: short stacking energy: -505.033 Base-Backbone interact. energy: 1.303 local terms energy: -483.956865 where: bonds (distance) C4'-P energy: -86.670 bonds (distance) P-C4' energy: -103.356 flat angles C4'-P-C4' energy: -118.371 flat angles P-C4'-P energy: -46.823 tors. eta vs tors. theta energy: -128.736 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: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1480.829149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.829149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.207383 (E_RNA) where: Base-Base interactions energy: -1048.660 where: short stacking energy: -426.652 Base-Backbone interact. energy: -1.594 local terms energy: -439.954048 where: bonds (distance) C4'-P energy: -89.920 bonds (distance) P-C4' energy: -97.063 flat angles C4'-P-C4' energy: -99.289 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -113.333 Dist. restrs. and SS energy: 9.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2228.221029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.221029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.543329 (E_RNA) where: Base-Base interactions energy: -1626.137 where: short stacking energy: -653.372 Base-Backbone interact. energy: -1.873 local terms energy: -602.533661 where: bonds (distance) C4'-P energy: -107.813 bonds (distance) P-C4' energy: -106.943 flat angles C4'-P-C4' energy: -121.979 flat angles P-C4'-P energy: -84.517 tors. eta vs tors. theta energy: -181.282 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2126.035393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.035393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.774544 (E_RNA) where: Base-Base interactions energy: -1547.110 where: short stacking energy: -624.094 Base-Backbone interact. energy: -2.093 local terms energy: -579.572178 where: bonds (distance) C4'-P energy: -109.732 bonds (distance) P-C4' energy: -105.100 flat angles C4'-P-C4' energy: -121.883 flat angles P-C4'-P energy: -75.726 tors. eta vs tors. theta energy: -167.132 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2090.628538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.628538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.571843 (E_RNA) where: Base-Base interactions energy: -1515.456 where: short stacking energy: -616.358 Base-Backbone interact. energy: -1.951 local terms energy: -580.164982 where: bonds (distance) C4'-P energy: -99.185 bonds (distance) P-C4' energy: -104.142 flat angles C4'-P-C4' energy: -135.641 flat angles P-C4'-P energy: -75.461 tors. eta vs tors. theta energy: -165.736 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: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1995.107903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.107903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.254142 (E_RNA) where: Base-Base interactions energy: -1441.517 where: short stacking energy: -593.101 Base-Backbone interact. energy: -1.466 local terms energy: -556.271227 where: bonds (distance) C4'-P energy: -93.262 bonds (distance) P-C4' energy: -116.387 flat angles C4'-P-C4' energy: -117.809 flat angles P-C4'-P energy: -72.840 tors. eta vs tors. theta energy: -155.973 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: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1951.269250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.269250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.570408 (E_RNA) where: Base-Base interactions energy: -1410.164 where: short stacking energy: -588.837 Base-Backbone interact. energy: -0.349 local terms energy: -544.057527 where: bonds (distance) C4'-P energy: -95.327 bonds (distance) P-C4' energy: -106.843 flat angles C4'-P-C4' energy: -120.308 flat angles P-C4'-P energy: -71.712 tors. eta vs tors. theta energy: -149.867 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: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1902.854608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.854608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.243186 (E_RNA) where: Base-Base interactions energy: -1372.913 where: short stacking energy: -576.956 Base-Backbone interact. energy: -1.793 local terms energy: -531.537285 where: bonds (distance) C4'-P energy: -87.019 bonds (distance) P-C4' energy: -91.840 flat angles C4'-P-C4' energy: -117.693 flat angles P-C4'-P energy: -79.057 tors. eta vs tors. theta energy: -155.928 Dist. restrs. and SS energy: 3.389 (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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1866.396374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.396374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.984677 (E_RNA) where: Base-Base interactions energy: -1337.342 where: short stacking energy: -564.206 Base-Backbone interact. energy: -2.666 local terms energy: -535.977298 where: bonds (distance) C4'-P energy: -100.817 bonds (distance) P-C4' energy: -92.934 flat angles C4'-P-C4' energy: -119.411 flat angles P-C4'-P energy: -71.930 tors. eta vs tors. theta energy: -150.885 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1784.329958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.329958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.366214 (E_RNA) where: Base-Base interactions energy: -1313.749 where: short stacking energy: -514.603 Base-Backbone interact. energy: 5.107 local terms energy: -477.723831 where: bonds (distance) C4'-P energy: -85.433 bonds (distance) P-C4' energy: -105.295 flat angles C4'-P-C4' energy: -110.126 flat angles P-C4'-P energy: -55.317 tors. eta vs tors. theta energy: -121.553 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1662.814672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.814672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.374034 (E_RNA) where: Base-Base interactions energy: -1179.990 where: short stacking energy: -494.144 Base-Backbone interact. energy: -1.135 local terms energy: -486.248682 where: bonds (distance) C4'-P energy: -105.991 bonds (distance) P-C4' energy: -89.862 flat angles C4'-P-C4' energy: -106.638 flat angles P-C4'-P energy: -66.251 tors. eta vs tors. theta energy: -117.506 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1517.898604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.898604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.321191 (E_RNA) where: Base-Base interactions energy: -1082.298 where: short stacking energy: -443.277 Base-Backbone interact. energy: 1.038 local terms energy: -444.061716 where: bonds (distance) C4'-P energy: -72.764 bonds (distance) P-C4' energy: -98.928 flat angles C4'-P-C4' energy: -94.644 flat angles P-C4'-P energy: -65.262 tors. eta vs tors. theta energy: -112.464 Dist. restrs. and SS energy: 7.423 (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: 299 Temperature: 0.900000 Total energy: -2204.832310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.832310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.018246 (E_RNA) where: Base-Base interactions energy: -1591.871 where: short stacking energy: -665.597 Base-Backbone interact. energy: -1.993 local terms energy: -614.154030 where: bonds (distance) C4'-P energy: -112.292 bonds (distance) P-C4' energy: -104.614 flat angles C4'-P-C4' energy: -131.102 flat angles P-C4'-P energy: -81.981 tors. eta vs tors. theta energy: -184.164 Dist. restrs. and SS energy: 3.186 (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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2127.321267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.321267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.439847 (E_RNA) where: Base-Base interactions energy: -1560.340 where: short stacking energy: -627.838 Base-Backbone interact. energy: -3.850 local terms energy: -565.249971 where: bonds (distance) C4'-P energy: -99.439 bonds (distance) P-C4' energy: -97.537 flat angles C4'-P-C4' energy: -134.801 flat angles P-C4'-P energy: -74.332 tors. eta vs tors. theta energy: -159.142 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2106.034364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.034364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.552295 (E_RNA) where: Base-Base interactions energy: -1543.717 where: short stacking energy: -625.060 Base-Backbone interact. energy: -2.709 local terms energy: -573.126118 where: bonds (distance) C4'-P energy: -106.843 bonds (distance) P-C4' energy: -113.875 flat angles C4'-P-C4' energy: -121.601 flat angles P-C4'-P energy: -80.069 tors. eta vs tors. theta energy: -150.739 Dist. restrs. and SS energy: 13.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2016.724467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.724467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.384458 (E_RNA) where: Base-Base interactions energy: -1489.529 where: short stacking energy: -623.224 Base-Backbone interact. energy: 0.075 local terms energy: -530.929835 where: bonds (distance) C4'-P energy: -88.142 bonds (distance) P-C4' energy: -96.951 flat angles C4'-P-C4' energy: -109.682 flat angles P-C4'-P energy: -66.856 tors. eta vs tors. theta energy: -169.298 Dist. restrs. and SS energy: 3.660 (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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1980.068048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.068048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.765010 (E_RNA) where: Base-Base interactions energy: -1417.754 where: short stacking energy: -568.889 Base-Backbone interact. energy: -1.859 local terms energy: -562.152330 where: bonds (distance) C4'-P energy: -103.071 bonds (distance) P-C4' energy: -110.817 flat angles C4'-P-C4' energy: -115.939 flat angles P-C4'-P energy: -85.168 tors. eta vs tors. theta energy: -147.157 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1926.412754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.412754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.272283 (E_RNA) where: Base-Base interactions energy: -1386.922 where: short stacking energy: -576.921 Base-Backbone interact. energy: -1.973 local terms energy: -547.377615 where: bonds (distance) C4'-P energy: -90.323 bonds (distance) P-C4' energy: -102.093 flat angles C4'-P-C4' energy: -122.209 flat angles P-C4'-P energy: -76.989 tors. eta vs tors. theta energy: -155.764 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1882.854264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.854264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.877397 (E_RNA) where: Base-Base interactions energy: -1367.320 where: short stacking energy: -580.023 Base-Backbone interact. energy: -0.293 local terms energy: -525.265348 where: bonds (distance) C4'-P energy: -88.293 bonds (distance) P-C4' energy: -89.553 flat angles C4'-P-C4' energy: -113.722 flat angles P-C4'-P energy: -74.948 tors. eta vs tors. theta energy: -158.749 Dist. restrs. and SS energy: 10.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1689.157726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.157726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.193286 (E_RNA) where: Base-Base interactions energy: -1208.009 where: short stacking energy: -510.257 Base-Backbone interact. energy: 1.544 local terms energy: -486.728930 where: bonds (distance) C4'-P energy: -94.908 bonds (distance) P-C4' energy: -98.040 flat angles C4'-P-C4' energy: -102.864 flat angles P-C4'-P energy: -67.042 tors. eta vs tors. theta energy: -123.875 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1743.743948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.743948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.121648 (E_RNA) where: Base-Base interactions energy: -1268.088 where: short stacking energy: -522.746 Base-Backbone interact. energy: -2.009 local terms energy: -484.024543 where: bonds (distance) C4'-P energy: -99.955 bonds (distance) P-C4' energy: -91.244 flat angles C4'-P-C4' energy: -114.917 flat angles P-C4'-P energy: -56.560 tors. eta vs tors. theta energy: -121.348 Dist. restrs. and SS energy: 10.378 (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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1503.140403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.140403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.562041 (E_RNA) where: Base-Base interactions energy: -1089.559 where: short stacking energy: -436.699 Base-Backbone interact. energy: 0.189 local terms energy: -428.192226 where: bonds (distance) C4'-P energy: -68.958 bonds (distance) P-C4' energy: -89.422 flat angles C4'-P-C4' energy: -92.076 flat angles P-C4'-P energy: -62.551 tors. eta vs tors. theta energy: -115.186 Dist. restrs. and SS energy: 14.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2223.812203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.812203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.524089 (E_RNA) where: Base-Base interactions energy: -1584.383 where: short stacking energy: -678.423 Base-Backbone interact. energy: -1.780 local terms energy: -644.361123 where: bonds (distance) C4'-P energy: -121.384 bonds (distance) P-C4' energy: -115.239 flat angles C4'-P-C4' energy: -129.393 flat angles P-C4'-P energy: -87.787 tors. eta vs tors. theta energy: -190.559 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2143.099393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.099393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.567901 (E_RNA) where: Base-Base interactions energy: -1557.857 where: short stacking energy: -639.383 Base-Backbone interact. energy: -1.499 local terms energy: -585.212169 where: bonds (distance) C4'-P energy: -110.075 bonds (distance) P-C4' energy: -100.709 flat angles C4'-P-C4' energy: -120.717 flat angles P-C4'-P energy: -79.232 tors. eta vs tors. theta energy: -174.478 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2098.252741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.252741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.562262 (E_RNA) where: Base-Base interactions energy: -1521.394 where: short stacking energy: -629.987 Base-Backbone interact. energy: -2.391 local terms energy: -582.777831 where: bonds (distance) C4'-P energy: -88.160 bonds (distance) P-C4' energy: -112.742 flat angles C4'-P-C4' energy: -122.747 flat angles P-C4'-P energy: -92.623 tors. eta vs tors. theta energy: -166.504 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2011.266693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.266693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.536236 (E_RNA) where: Base-Base interactions energy: -1438.518 where: short stacking energy: -594.702 Base-Backbone interact. energy: -3.543 local terms energy: -573.475378 where: bonds (distance) C4'-P energy: -115.562 bonds (distance) P-C4' energy: -88.110 flat angles C4'-P-C4' energy: -119.340 flat angles P-C4'-P energy: -82.828 tors. eta vs tors. theta energy: -167.636 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1947.498486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.498486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.484273 (E_RNA) where: Base-Base interactions energy: -1377.041 where: short stacking energy: -578.244 Base-Backbone interact. energy: -1.863 local terms energy: -572.580382 where: bonds (distance) C4'-P energy: -99.445 bonds (distance) P-C4' energy: -114.406 flat angles C4'-P-C4' energy: -116.430 flat angles P-C4'-P energy: -85.473 tors. eta vs tors. theta energy: -156.826 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1895.308072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.308072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.351755 (E_RNA) where: Base-Base interactions energy: -1378.331 where: short stacking energy: -558.772 Base-Backbone interact. energy: -0.291 local terms energy: -518.730398 where: bonds (distance) C4'-P energy: -98.978 bonds (distance) P-C4' energy: -90.293 flat angles C4'-P-C4' energy: -111.151 flat angles P-C4'-P energy: -72.956 tors. eta vs tors. theta energy: -145.353 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1874.790113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.790113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.345670 (E_RNA) where: Base-Base interactions energy: -1361.125 where: short stacking energy: -555.936 Base-Backbone interact. energy: -3.801 local terms energy: -517.419978 where: bonds (distance) C4'-P energy: -78.007 bonds (distance) P-C4' energy: -97.043 flat angles C4'-P-C4' energy: -113.254 flat angles P-C4'-P energy: -78.624 tors. eta vs tors. theta energy: -150.493 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1708.405949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.405949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.216032 (E_RNA) where: Base-Base interactions energy: -1227.770 where: short stacking energy: -521.232 Base-Backbone interact. energy: 0.349 local terms energy: -486.795689 where: bonds (distance) C4'-P energy: -81.846 bonds (distance) P-C4' energy: -94.061 flat angles C4'-P-C4' energy: -96.875 flat angles P-C4'-P energy: -72.782 tors. eta vs tors. theta energy: -141.233 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1670.364502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.364502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.057235 (E_RNA) where: Base-Base interactions energy: -1230.863 where: short stacking energy: -477.737 Base-Backbone interact. energy: -0.534 local terms energy: -443.660198 where: bonds (distance) C4'-P energy: -82.940 bonds (distance) P-C4' energy: -91.833 flat angles C4'-P-C4' energy: -101.675 flat angles P-C4'-P energy: -59.128 tors. eta vs tors. theta energy: -108.084 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: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1517.306777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.306777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.013996 (E_RNA) where: Base-Base interactions energy: -1077.874 where: short stacking energy: -443.821 Base-Backbone interact. energy: -2.432 local terms energy: -448.707786 where: bonds (distance) C4'-P energy: -81.138 bonds (distance) P-C4' energy: -91.396 flat angles C4'-P-C4' energy: -103.269 flat angles P-C4'-P energy: -69.723 tors. eta vs tors. theta energy: -103.181 Dist. restrs. and SS energy: 11.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2223.984783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.984783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.338736 (E_RNA) where: Base-Base interactions energy: -1616.047 where: short stacking energy: -678.524 Base-Backbone interact. energy: -4.536 local terms energy: -605.755759 where: bonds (distance) C4'-P energy: -100.977 bonds (distance) P-C4' energy: -115.610 flat angles C4'-P-C4' energy: -128.360 flat angles P-C4'-P energy: -76.472 tors. eta vs tors. theta energy: -184.337 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2141.440348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.440348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.563909 (E_RNA) where: Base-Base interactions energy: -1559.502 where: short stacking energy: -632.483 Base-Backbone interact. energy: -2.352 local terms energy: -580.710018 where: bonds (distance) C4'-P energy: -89.773 bonds (distance) P-C4' energy: -110.821 flat angles C4'-P-C4' energy: -125.874 flat angles P-C4'-P energy: -91.069 tors. eta vs tors. theta energy: -163.172 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2068.090954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.090954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.569430 (E_RNA) where: Base-Base interactions energy: -1515.626 where: short stacking energy: -624.611 Base-Backbone interact. energy: -3.102 local terms energy: -560.841392 where: bonds (distance) C4'-P energy: -98.259 bonds (distance) P-C4' energy: -97.946 flat angles C4'-P-C4' energy: -121.121 flat angles P-C4'-P energy: -85.674 tors. eta vs tors. theta energy: -157.842 Dist. restrs. and SS energy: 11.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1983.215637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.215637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.683858 (E_RNA) where: Base-Base interactions energy: -1422.134 where: short stacking energy: -606.694 Base-Backbone interact. energy: -2.321 local terms energy: -562.228972 where: bonds (distance) C4'-P energy: -98.635 bonds (distance) P-C4' energy: -109.154 flat angles C4'-P-C4' energy: -120.305 flat angles P-C4'-P energy: -67.737 tors. eta vs tors. theta energy: -166.397 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1950.811215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.811215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.433383 (E_RNA) where: Base-Base interactions energy: -1438.588 where: short stacking energy: -576.273 Base-Backbone interact. energy: 7.186 local terms energy: -526.031273 where: bonds (distance) C4'-P energy: -101.030 bonds (distance) P-C4' energy: -82.813 flat angles C4'-P-C4' energy: -127.307 flat angles P-C4'-P energy: -77.088 tors. eta vs tors. theta energy: -137.794 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1904.432150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.432150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.334632 (E_RNA) where: Base-Base interactions energy: -1385.427 where: short stacking energy: -587.806 Base-Backbone interact. energy: -0.983 local terms energy: -520.924895 where: bonds (distance) C4'-P energy: -83.312 bonds (distance) P-C4' energy: -109.575 flat angles C4'-P-C4' energy: -108.052 flat angles P-C4'-P energy: -65.987 tors. eta vs tors. theta energy: -153.999 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1846.377012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.377012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.989416 (E_RNA) where: Base-Base interactions energy: -1333.180 where: short stacking energy: -545.590 Base-Backbone interact. energy: -2.260 local terms energy: -516.550027 where: bonds (distance) C4'-P energy: -84.545 bonds (distance) P-C4' energy: -94.383 flat angles C4'-P-C4' energy: -110.012 flat angles P-C4'-P energy: -80.886 tors. eta vs tors. theta energy: -146.724 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1739.713165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.713165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.760953 (E_RNA) where: Base-Base interactions energy: -1258.195 where: short stacking energy: -517.377 Base-Backbone interact. energy: -3.939 local terms energy: -484.627195 where: bonds (distance) C4'-P energy: -87.336 bonds (distance) P-C4' energy: -80.232 flat angles C4'-P-C4' energy: -112.340 flat angles P-C4'-P energy: -80.646 tors. eta vs tors. theta energy: -124.073 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1644.341408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.341408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.960041 (E_RNA) where: Base-Base interactions energy: -1217.457 where: short stacking energy: -512.705 Base-Backbone interact. energy: -0.086 local terms energy: -432.416487 where: bonds (distance) C4'-P energy: -75.908 bonds (distance) P-C4' energy: -96.166 flat angles C4'-P-C4' energy: -73.022 flat angles P-C4'-P energy: -48.075 tors. eta vs tors. theta energy: -139.245 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: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1490.799411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.799411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.659860 (E_RNA) where: Base-Base interactions energy: -1093.624 where: short stacking energy: -451.136 Base-Backbone interact. energy: -1.676 local terms energy: -405.360165 where: bonds (distance) C4'-P energy: -81.393 bonds (distance) P-C4' energy: -82.549 flat angles C4'-P-C4' energy: -96.173 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -95.856 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2213.376803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.376803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.719659 (E_RNA) where: Base-Base interactions energy: -1581.353 where: short stacking energy: -665.471 Base-Backbone interact. energy: -1.034 local terms energy: -636.332727 where: bonds (distance) C4'-P energy: -123.219 bonds (distance) P-C4' energy: -107.487 flat angles C4'-P-C4' energy: -125.565 flat angles P-C4'-P energy: -95.910 tors. eta vs tors. theta energy: -184.153 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2148.588084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.588084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.199172 (E_RNA) where: Base-Base interactions energy: -1557.011 where: short stacking energy: -635.635 Base-Backbone interact. energy: -1.529 local terms energy: -592.659398 where: bonds (distance) C4'-P energy: -102.858 bonds (distance) P-C4' energy: -116.435 flat angles C4'-P-C4' energy: -113.496 flat angles P-C4'-P energy: -91.113 tors. eta vs tors. theta energy: -168.758 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2069.860207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.860207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.562979 (E_RNA) where: Base-Base interactions energy: -1516.028 where: short stacking energy: -624.118 Base-Backbone interact. energy: -3.083 local terms energy: -559.451093 where: bonds (distance) C4'-P energy: -95.512 bonds (distance) P-C4' energy: -103.548 flat angles C4'-P-C4' energy: -114.405 flat angles P-C4'-P energy: -85.059 tors. eta vs tors. theta energy: -160.927 Dist. restrs. and SS energy: 8.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2014.341615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.341615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.986872 (E_RNA) where: Base-Base interactions energy: -1462.313 where: short stacking energy: -620.741 Base-Backbone interact. energy: -1.541 local terms energy: -555.132206 where: bonds (distance) C4'-P energy: -96.120 bonds (distance) P-C4' energy: -108.343 flat angles C4'-P-C4' energy: -101.466 flat angles P-C4'-P energy: -83.576 tors. eta vs tors. theta energy: -165.627 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1962.404929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.404929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.902262 (E_RNA) where: Base-Base interactions energy: -1421.060 where: short stacking energy: -584.329 Base-Backbone interact. energy: -0.529 local terms energy: -546.313735 where: bonds (distance) C4'-P energy: -93.927 bonds (distance) P-C4' energy: -99.731 flat angles C4'-P-C4' energy: -123.892 flat angles P-C4'-P energy: -86.024 tors. eta vs tors. theta energy: -142.740 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1898.503208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.503208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.089757 (E_RNA) where: Base-Base interactions energy: -1401.293 where: short stacking energy: -568.297 Base-Backbone interact. energy: -1.210 local terms energy: -498.587077 where: bonds (distance) C4'-P energy: -92.981 bonds (distance) P-C4' energy: -86.707 flat angles C4'-P-C4' energy: -110.291 flat angles P-C4'-P energy: -70.689 tors. eta vs tors. theta energy: -137.918 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1867.685027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.685027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.931930 (E_RNA) where: Base-Base interactions energy: -1349.638 where: short stacking energy: -557.027 Base-Backbone interact. energy: 0.651 local terms energy: -523.944986 where: bonds (distance) C4'-P energy: -90.697 bonds (distance) P-C4' energy: -95.466 flat angles C4'-P-C4' energy: -102.921 flat angles P-C4'-P energy: -81.429 tors. eta vs tors. theta energy: -153.431 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1719.036637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.036637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.452989 (E_RNA) where: Base-Base interactions energy: -1254.039 where: short stacking energy: -508.993 Base-Backbone interact. energy: -2.683 local terms energy: -472.730889 where: bonds (distance) C4'-P energy: -82.260 bonds (distance) P-C4' energy: -77.305 flat angles C4'-P-C4' energy: -109.990 flat angles P-C4'-P energy: -69.982 tors. eta vs tors. theta energy: -133.194 Dist. restrs. and SS energy: 10.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1622.011150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.011150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.201000 (E_RNA) where: Base-Base interactions energy: -1174.273 where: short stacking energy: -469.259 Base-Backbone interact. energy: -2.122 local terms energy: -452.805959 where: bonds (distance) C4'-P energy: -80.646 bonds (distance) P-C4' energy: -89.334 flat angles C4'-P-C4' energy: -98.748 flat angles P-C4'-P energy: -80.252 tors. eta vs tors. theta energy: -103.826 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: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1433.926394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.926394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.790960 (E_RNA) where: Base-Base interactions energy: -1003.476 where: short stacking energy: -421.600 Base-Backbone interact. energy: -1.517 local terms energy: -442.798498 where: bonds (distance) C4'-P energy: -87.246 bonds (distance) P-C4' energy: -88.071 flat angles C4'-P-C4' energy: -104.708 flat angles P-C4'-P energy: -56.747 tors. eta vs tors. theta energy: -106.027 Dist. restrs. and SS energy: 13.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2221.860732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.860732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.927230 (E_RNA) where: Base-Base interactions energy: -1599.987 where: short stacking energy: -672.338 Base-Backbone interact. energy: -2.286 local terms energy: -623.653739 where: bonds (distance) C4'-P energy: -111.944 bonds (distance) P-C4' energy: -107.601 flat angles C4'-P-C4' energy: -134.083 flat angles P-C4'-P energy: -83.790 tors. eta vs tors. theta energy: -186.237 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2131.370876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.370876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.268749 (E_RNA) where: Base-Base interactions energy: -1551.910 where: short stacking energy: -625.449 Base-Backbone interact. energy: -3.214 local terms energy: -578.144519 where: bonds (distance) C4'-P energy: -98.726 bonds (distance) P-C4' energy: -105.804 flat angles C4'-P-C4' energy: -128.197 flat angles P-C4'-P energy: -78.340 tors. eta vs tors. theta energy: -167.077 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: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2076.031567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.031567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.172185 (E_RNA) where: Base-Base interactions energy: -1509.114 where: short stacking energy: -621.618 Base-Backbone interact. energy: 0.913 local terms energy: -574.971540 where: bonds (distance) C4'-P energy: -103.927 bonds (distance) P-C4' energy: -104.150 flat angles C4'-P-C4' energy: -118.056 flat angles P-C4'-P energy: -82.535 tors. eta vs tors. theta energy: -166.304 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: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1987.004916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.004916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.366698 (E_RNA) where: Base-Base interactions energy: -1440.502 where: short stacking energy: -583.459 Base-Backbone interact. energy: 0.268 local terms energy: -551.132465 where: bonds (distance) C4'-P energy: -110.396 bonds (distance) P-C4' energy: -103.909 flat angles C4'-P-C4' energy: -107.875 flat angles P-C4'-P energy: -74.446 tors. eta vs tors. theta energy: -154.506 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: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1996.429388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.429388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.110275 (E_RNA) where: Base-Base interactions energy: -1447.819 where: short stacking energy: -605.882 Base-Backbone interact. energy: -0.894 local terms energy: -555.396476 where: bonds (distance) C4'-P energy: -95.120 bonds (distance) P-C4' energy: -99.600 flat angles C4'-P-C4' energy: -122.238 flat angles P-C4'-P energy: -72.432 tors. eta vs tors. theta energy: -166.007 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1936.640242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.640242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.651476 (E_RNA) where: Base-Base interactions energy: -1423.928 where: short stacking energy: -579.098 Base-Backbone interact. energy: -2.443 local terms energy: -512.280558 where: bonds (distance) C4'-P energy: -80.867 bonds (distance) P-C4' energy: -104.355 flat angles C4'-P-C4' energy: -109.371 flat angles P-C4'-P energy: -64.654 tors. eta vs tors. theta energy: -153.034 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1862.019833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.019833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.602449 (E_RNA) where: Base-Base interactions energy: -1342.162 where: short stacking energy: -536.804 Base-Backbone interact. energy: -0.903 local terms energy: -520.537917 where: bonds (distance) C4'-P energy: -95.772 bonds (distance) P-C4' energy: -104.015 flat angles C4'-P-C4' energy: -120.411 flat angles P-C4'-P energy: -75.490 tors. eta vs tors. theta energy: -124.850 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: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1760.755652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.755652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.450762 (E_RNA) where: Base-Base interactions energy: -1285.801 where: short stacking energy: -533.045 Base-Backbone interact. energy: 2.734 local terms energy: -486.384348 where: bonds (distance) C4'-P energy: -84.550 bonds (distance) P-C4' energy: -97.703 flat angles C4'-P-C4' energy: -117.178 flat angles P-C4'-P energy: -52.614 tors. eta vs tors. theta energy: -134.340 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: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1633.310955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.310955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.765266 (E_RNA) where: Base-Base interactions energy: -1171.343 where: short stacking energy: -475.603 Base-Backbone interact. energy: -1.288 local terms energy: -467.134547 where: bonds (distance) C4'-P energy: -104.270 bonds (distance) P-C4' energy: -86.487 flat angles C4'-P-C4' energy: -94.948 flat angles P-C4'-P energy: -65.722 tors. eta vs tors. theta energy: -115.707 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1443.453438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.453438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.787471 (E_RNA) where: Base-Base interactions energy: -1040.693 where: short stacking energy: -418.099 Base-Backbone interact. energy: 0.633 local terms energy: -417.727092 where: bonds (distance) C4'-P energy: -86.218 bonds (distance) P-C4' energy: -92.480 flat angles C4'-P-C4' energy: -94.250 flat angles P-C4'-P energy: -41.093 tors. eta vs tors. theta energy: -103.686 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: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2211.580503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.580503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.266556 (E_RNA) where: Base-Base interactions energy: -1580.287 where: short stacking energy: -651.155 Base-Backbone interact. energy: -1.819 local terms energy: -633.160705 where: bonds (distance) C4'-P energy: -105.414 bonds (distance) P-C4' energy: -111.721 flat angles C4'-P-C4' energy: -130.002 flat angles P-C4'-P energy: -97.819 tors. eta vs tors. theta energy: -188.205 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2121.382414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.382414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.633100 (E_RNA) where: Base-Base interactions energy: -1520.717 where: short stacking energy: -621.902 Base-Backbone interact. energy: -1.035 local terms energy: -604.881791 where: bonds (distance) C4'-P energy: -108.826 bonds (distance) P-C4' energy: -108.425 flat angles C4'-P-C4' energy: -131.292 flat angles P-C4'-P energy: -93.241 tors. eta vs tors. theta energy: -163.097 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2089.881772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.881772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.446605 (E_RNA) where: Base-Base interactions energy: -1517.066 where: short stacking energy: -624.706 Base-Backbone interact. energy: -2.054 local terms energy: -577.326762 where: bonds (distance) C4'-P energy: -93.987 bonds (distance) P-C4' energy: -101.264 flat angles C4'-P-C4' energy: -129.564 flat angles P-C4'-P energy: -85.721 tors. eta vs tors. theta energy: -166.791 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2003.886317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.886317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.514611 (E_RNA) where: Base-Base interactions energy: -1461.247 where: short stacking energy: -595.051 Base-Backbone interact. energy: 2.889 local terms energy: -553.156823 where: bonds (distance) C4'-P energy: -97.726 bonds (distance) P-C4' energy: -94.513 flat angles C4'-P-C4' energy: -118.463 flat angles P-C4'-P energy: -90.045 tors. eta vs tors. theta energy: -152.409 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1980.404998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.404998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.879423 (E_RNA) where: Base-Base interactions energy: -1420.932 where: short stacking energy: -613.055 Base-Backbone interact. energy: 0.178 local terms energy: -564.125112 where: bonds (distance) C4'-P energy: -88.778 bonds (distance) P-C4' energy: -89.085 flat angles C4'-P-C4' energy: -127.675 flat angles P-C4'-P energy: -78.743 tors. eta vs tors. theta energy: -179.845 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1935.225676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.225676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.867578 (E_RNA) where: Base-Base interactions energy: -1394.902 where: short stacking energy: -594.873 Base-Backbone interact. energy: 3.556 local terms energy: -549.521641 where: bonds (distance) C4'-P energy: -87.947 bonds (distance) P-C4' energy: -109.799 flat angles C4'-P-C4' energy: -109.280 flat angles P-C4'-P energy: -82.167 tors. eta vs tors. theta energy: -160.328 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1817.187805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.187805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.677204 (E_RNA) where: Base-Base interactions energy: -1321.950 where: short stacking energy: -536.272 Base-Backbone interact. energy: -2.100 local terms energy: -500.627577 where: bonds (distance) C4'-P energy: -88.697 bonds (distance) P-C4' energy: -100.639 flat angles C4'-P-C4' energy: -112.883 flat angles P-C4'-P energy: -67.483 tors. eta vs tors. theta energy: -130.926 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1778.254474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.254474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.213310 (E_RNA) where: Base-Base interactions energy: -1286.224 where: short stacking energy: -511.444 Base-Backbone interact. energy: -3.177 local terms energy: -491.812709 where: bonds (distance) C4'-P energy: -101.430 bonds (distance) P-C4' energy: -86.477 flat angles C4'-P-C4' energy: -111.584 flat angles P-C4'-P energy: -56.703 tors. eta vs tors. theta energy: -135.618 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1644.148732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.148732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.256735 (E_RNA) where: Base-Base interactions energy: -1182.966 where: short stacking energy: -483.758 Base-Backbone interact. energy: -1.296 local terms energy: -470.994321 where: bonds (distance) C4'-P energy: -86.290 bonds (distance) P-C4' energy: -99.340 flat angles C4'-P-C4' energy: -103.762 flat angles P-C4'-P energy: -52.607 tors. eta vs tors. theta energy: -128.996 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: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1449.320975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.320975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.117738 (E_RNA) where: Base-Base interactions energy: -1057.989 where: short stacking energy: -437.243 Base-Backbone interact. energy: 0.424 local terms energy: -408.552205 where: bonds (distance) C4'-P energy: -90.525 bonds (distance) P-C4' energy: -83.490 flat angles C4'-P-C4' energy: -90.940 flat angles P-C4'-P energy: -48.746 tors. eta vs tors. theta energy: -94.851 Dist. restrs. and SS energy: 16.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2211.798200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.798200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.435768 (E_RNA) where: Base-Base interactions energy: -1601.467 where: short stacking energy: -663.353 Base-Backbone interact. energy: -3.994 local terms energy: -609.974535 where: bonds (distance) C4'-P energy: -105.173 bonds (distance) P-C4' energy: -97.773 flat angles C4'-P-C4' energy: -130.110 flat angles P-C4'-P energy: -91.586 tors. eta vs tors. theta energy: -185.332 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: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2117.276596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.276596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.055973 (E_RNA) where: Base-Base interactions energy: -1517.005 where: short stacking energy: -627.844 Base-Backbone interact. energy: -3.305 local terms energy: -600.745813 where: bonds (distance) C4'-P energy: -98.378 bonds (distance) P-C4' energy: -115.931 flat angles C4'-P-C4' energy: -127.610 flat angles P-C4'-P energy: -94.937 tors. eta vs tors. theta energy: -163.891 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2071.753961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.753961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.872987 (E_RNA) where: Base-Base interactions energy: -1501.476 where: short stacking energy: -606.967 Base-Backbone interact. energy: -1.710 local terms energy: -574.686382 where: bonds (distance) C4'-P energy: -112.210 bonds (distance) P-C4' energy: -93.786 flat angles C4'-P-C4' energy: -129.674 flat angles P-C4'-P energy: -81.357 tors. eta vs tors. theta energy: -157.660 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2037.808199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.808199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.194154 (E_RNA) where: Base-Base interactions energy: -1478.752 where: short stacking energy: -596.913 Base-Backbone interact. energy: -3.104 local terms energy: -563.338248 where: bonds (distance) C4'-P energy: -105.185 bonds (distance) P-C4' energy: -103.304 flat angles C4'-P-C4' energy: -129.551 flat angles P-C4'-P energy: -65.964 tors. eta vs tors. theta energy: -159.335 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2019.226056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.226056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.349282 (E_RNA) where: Base-Base interactions energy: -1452.970 where: short stacking energy: -602.174 Base-Backbone interact. energy: -0.932 local terms energy: -569.447156 where: bonds (distance) C4'-P energy: -109.756 bonds (distance) P-C4' energy: -89.294 flat angles C4'-P-C4' energy: -125.506 flat angles P-C4'-P energy: -77.342 tors. eta vs tors. theta energy: -167.548 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1920.628816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.628816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.809908 (E_RNA) where: Base-Base interactions energy: -1393.273 where: short stacking energy: -555.868 Base-Backbone interact. energy: -0.042 local terms energy: -534.494549 where: bonds (distance) C4'-P energy: -98.757 bonds (distance) P-C4' energy: -108.129 flat angles C4'-P-C4' energy: -112.934 flat angles P-C4'-P energy: -69.922 tors. eta vs tors. theta energy: -144.753 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: 305 Temperature: 1.200000 Total energy: -1841.213304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.213304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.106521 (E_RNA) where: Base-Base interactions energy: -1327.591 where: short stacking energy: -542.662 Base-Backbone interact. energy: -1.814 local terms energy: -516.701550 where: bonds (distance) C4'-P energy: -99.527 bonds (distance) P-C4' energy: -101.633 flat angles C4'-P-C4' energy: -109.732 flat angles P-C4'-P energy: -65.943 tors. eta vs tors. theta energy: -139.865 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1778.182027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.182027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.253806 (E_RNA) where: Base-Base interactions energy: -1280.971 where: short stacking energy: -516.573 Base-Backbone interact. energy: -0.420 local terms energy: -498.863027 where: bonds (distance) C4'-P energy: -83.549 bonds (distance) P-C4' energy: -96.313 flat angles C4'-P-C4' energy: -113.300 flat angles P-C4'-P energy: -64.232 tors. eta vs tors. theta energy: -141.469 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1611.331218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.331218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.012432 (E_RNA) where: Base-Base interactions energy: -1172.532 where: short stacking energy: -486.892 Base-Backbone interact. energy: -1.256 local terms energy: -445.223926 where: bonds (distance) C4'-P energy: -82.735 bonds (distance) P-C4' energy: -84.616 flat angles C4'-P-C4' energy: -105.900 flat angles P-C4'-P energy: -57.915 tors. eta vs tors. theta energy: -114.058 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1425.943164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.943164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.429474 (E_RNA) where: Base-Base interactions energy: -1015.665 where: short stacking energy: -427.090 Base-Backbone interact. energy: 1.919 local terms energy: -422.684096 where: bonds (distance) C4'-P energy: -95.504 bonds (distance) P-C4' energy: -76.860 flat angles C4'-P-C4' energy: -99.778 flat angles P-C4'-P energy: -54.154 tors. eta vs tors. theta energy: -96.388 Dist. restrs. and SS energy: 10.486 (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: 306 Temperature: 0.900000 Total energy: -2202.770847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.770847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.943371 (E_RNA) where: Base-Base interactions energy: -1575.177 where: short stacking energy: -658.032 Base-Backbone interact. energy: -0.377 local terms energy: -630.389204 where: bonds (distance) C4'-P energy: -115.657 bonds (distance) P-C4' energy: -112.032 flat angles C4'-P-C4' energy: -133.011 flat angles P-C4'-P energy: -87.570 tors. eta vs tors. theta energy: -182.119 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2122.744545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.744545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.950580 (E_RNA) where: Base-Base interactions energy: -1521.556 where: short stacking energy: -630.736 Base-Backbone interact. energy: -1.810 local terms energy: -600.584702 where: bonds (distance) C4'-P energy: -107.286 bonds (distance) P-C4' energy: -105.452 flat angles C4'-P-C4' energy: -118.404 flat angles P-C4'-P energy: -97.332 tors. eta vs tors. theta energy: -172.110 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2089.452788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.452788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.157725 (E_RNA) where: Base-Base interactions energy: -1492.061 where: short stacking energy: -641.376 Base-Backbone interact. energy: -3.336 local terms energy: -604.761342 where: bonds (distance) C4'-P energy: -101.258 bonds (distance) P-C4' energy: -113.751 flat angles C4'-P-C4' energy: -136.393 flat angles P-C4'-P energy: -79.228 tors. eta vs tors. theta energy: -174.131 Dist. restrs. and SS energy: 10.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2083.801829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.801829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.619415 (E_RNA) where: Base-Base interactions energy: -1509.471 where: short stacking energy: -624.483 Base-Backbone interact. energy: 1.891 local terms energy: -586.039383 where: bonds (distance) C4'-P energy: -117.708 bonds (distance) P-C4' energy: -115.496 flat angles C4'-P-C4' energy: -126.027 flat angles P-C4'-P energy: -70.289 tors. eta vs tors. theta energy: -156.519 Dist. restrs. and SS energy: 9.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1956.711445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.711445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.248011 (E_RNA) where: Base-Base interactions energy: -1405.822 where: short stacking energy: -580.512 Base-Backbone interact. energy: -1.249 local terms energy: -554.177375 where: bonds (distance) C4'-P energy: -116.603 bonds (distance) P-C4' energy: -84.837 flat angles C4'-P-C4' energy: -121.044 flat angles P-C4'-P energy: -90.726 tors. eta vs tors. theta energy: -140.968 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1915.367287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.367287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.382859 (E_RNA) where: Base-Base interactions energy: -1398.122 where: short stacking energy: -589.460 Base-Backbone interact. energy: -0.921 local terms energy: -520.339868 where: bonds (distance) C4'-P energy: -86.441 bonds (distance) P-C4' energy: -93.067 flat angles C4'-P-C4' energy: -123.337 flat angles P-C4'-P energy: -60.751 tors. eta vs tors. theta energy: -156.743 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1803.030651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.030651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.895091 (E_RNA) where: Base-Base interactions energy: -1316.528 where: short stacking energy: -528.887 Base-Backbone interact. energy: 0.779 local terms energy: -492.145396 where: bonds (distance) C4'-P energy: -100.766 bonds (distance) P-C4' energy: -88.462 flat angles C4'-P-C4' energy: -94.424 flat angles P-C4'-P energy: -75.387 tors. eta vs tors. theta energy: -133.105 Dist. restrs. and SS energy: 4.864 (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: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1804.867301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.867301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.155978 (E_RNA) where: Base-Base interactions energy: -1316.444 where: short stacking energy: -533.636 Base-Backbone interact. energy: -2.193 local terms energy: -489.518366 where: bonds (distance) C4'-P energy: -82.665 bonds (distance) P-C4' energy: -79.432 flat angles C4'-P-C4' energy: -103.422 flat angles P-C4'-P energy: -73.412 tors. eta vs tors. theta energy: -150.588 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1606.087739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.087739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.075347 (E_RNA) where: Base-Base interactions energy: -1163.275 where: short stacking energy: -465.769 Base-Backbone interact. energy: -3.577 local terms energy: -445.223106 where: bonds (distance) C4'-P energy: -84.262 bonds (distance) P-C4' energy: -100.477 flat angles C4'-P-C4' energy: -87.006 flat angles P-C4'-P energy: -62.741 tors. eta vs tors. theta energy: -110.738 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1444.512496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.512496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.686925 (E_RNA) where: Base-Base interactions energy: -1037.762 where: short stacking energy: -443.786 Base-Backbone interact. energy: 1.292 local terms energy: -421.216712 where: bonds (distance) C4'-P energy: -68.307 bonds (distance) P-C4' energy: -98.270 flat angles C4'-P-C4' energy: -98.300 flat angles P-C4'-P energy: -59.702 tors. eta vs tors. theta energy: -96.637 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: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2195.163834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.163834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.443197 (E_RNA) where: Base-Base interactions energy: -1574.680 where: short stacking energy: -661.244 Base-Backbone interact. energy: -2.229 local terms energy: -621.533910 where: bonds (distance) C4'-P energy: -99.040 bonds (distance) P-C4' energy: -119.780 flat angles C4'-P-C4' energy: -125.596 flat angles P-C4'-P energy: -96.066 tors. eta vs tors. theta energy: -181.052 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2173.038736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.038736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.101978 (E_RNA) where: Base-Base interactions energy: -1575.731 where: short stacking energy: -645.016 Base-Backbone interact. energy: -2.482 local terms energy: -595.889295 where: bonds (distance) C4'-P energy: -113.551 bonds (distance) P-C4' energy: -104.288 flat angles C4'-P-C4' energy: -125.099 flat angles P-C4'-P energy: -85.084 tors. eta vs tors. theta energy: -167.867 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2106.474919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.474919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.862590 (E_RNA) where: Base-Base interactions energy: -1518.421 where: short stacking energy: -630.573 Base-Backbone interact. energy: -0.407 local terms energy: -599.034821 where: bonds (distance) C4'-P energy: -110.541 bonds (distance) P-C4' energy: -95.602 flat angles C4'-P-C4' energy: -124.883 flat angles P-C4'-P energy: -95.449 tors. eta vs tors. theta energy: -172.560 Dist. restrs. and SS energy: 11.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2064.522931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.522931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.493013 (E_RNA) where: Base-Base interactions energy: -1471.218 where: short stacking energy: -617.155 Base-Backbone interact. energy: -1.384 local terms energy: -597.891360 where: bonds (distance) C4'-P energy: -107.762 bonds (distance) P-C4' energy: -106.677 flat angles C4'-P-C4' energy: -128.402 flat angles P-C4'-P energy: -82.591 tors. eta vs tors. theta energy: -172.460 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1906.072626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.072626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.238005 (E_RNA) where: Base-Base interactions energy: -1381.912 where: short stacking energy: -563.982 Base-Backbone interact. energy: -2.556 local terms energy: -526.769816 where: bonds (distance) C4'-P energy: -109.075 bonds (distance) P-C4' energy: -96.162 flat angles C4'-P-C4' energy: -112.422 flat angles P-C4'-P energy: -65.117 tors. eta vs tors. theta energy: -143.995 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: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1913.033976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.033976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.430079 (E_RNA) where: Base-Base interactions energy: -1388.205 where: short stacking energy: -569.848 Base-Backbone interact. energy: -1.275 local terms energy: -527.950235 where: bonds (distance) C4'-P energy: -97.678 bonds (distance) P-C4' energy: -90.194 flat angles C4'-P-C4' energy: -112.217 flat angles P-C4'-P energy: -79.597 tors. eta vs tors. theta energy: -148.263 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1824.055372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.055372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.523646 (E_RNA) where: Base-Base interactions energy: -1314.928 where: short stacking energy: -531.553 Base-Backbone interact. energy: -1.591 local terms energy: -512.004551 where: bonds (distance) C4'-P energy: -107.452 bonds (distance) P-C4' energy: -100.525 flat angles C4'-P-C4' energy: -115.650 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -137.220 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1814.939019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.939019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.229532 (E_RNA) where: Base-Base interactions energy: -1329.328 where: short stacking energy: -533.784 Base-Backbone interact. energy: 1.601 local terms energy: -492.502390 where: bonds (distance) C4'-P energy: -83.958 bonds (distance) P-C4' energy: -93.527 flat angles C4'-P-C4' energy: -107.598 flat angles P-C4'-P energy: -66.824 tors. eta vs tors. theta energy: -140.596 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1571.982146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.982146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.993851 (E_RNA) where: Base-Base interactions energy: -1128.105 where: short stacking energy: -453.046 Base-Backbone interact. energy: 2.956 local terms energy: -458.845014 where: bonds (distance) C4'-P energy: -98.036 bonds (distance) P-C4' energy: -74.059 flat angles C4'-P-C4' energy: -107.592 flat angles P-C4'-P energy: -60.458 tors. eta vs tors. theta energy: -118.701 Dist. restrs. and SS energy: 12.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1416.825250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.825250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.948738 (E_RNA) where: Base-Base interactions energy: -1017.970 where: short stacking energy: -422.749 Base-Backbone interact. energy: 0.841 local terms energy: -406.819347 where: bonds (distance) C4'-P energy: -69.421 bonds (distance) P-C4' energy: -96.656 flat angles C4'-P-C4' energy: -91.829 flat angles P-C4'-P energy: -54.839 tors. eta vs tors. theta energy: -94.074 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2210.815521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.815521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.438944 (E_RNA) where: Base-Base interactions energy: -1582.581 where: short stacking energy: -664.969 Base-Backbone interact. energy: -3.289 local terms energy: -628.568797 where: bonds (distance) C4'-P energy: -115.700 bonds (distance) P-C4' energy: -113.345 flat angles C4'-P-C4' energy: -123.161 flat angles P-C4'-P energy: -89.742 tors. eta vs tors. theta energy: -186.621 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2121.534732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.534732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.984698 (E_RNA) where: Base-Base interactions energy: -1542.326 where: short stacking energy: -629.436 Base-Backbone interact. energy: -0.919 local terms energy: -579.739412 where: bonds (distance) C4'-P energy: -103.379 bonds (distance) P-C4' energy: -100.362 flat angles C4'-P-C4' energy: -130.231 flat angles P-C4'-P energy: -86.764 tors. eta vs tors. theta energy: -159.003 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2086.141142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.141142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.548066 (E_RNA) where: Base-Base interactions energy: -1531.234 where: short stacking energy: -608.212 Base-Backbone interact. energy: 4.045 local terms energy: -567.359307 where: bonds (distance) C4'-P energy: -106.753 bonds (distance) P-C4' energy: -99.342 flat angles C4'-P-C4' energy: -127.630 flat angles P-C4'-P energy: -68.479 tors. eta vs tors. theta energy: -165.155 Dist. restrs. and SS energy: 8.407 (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: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2062.645550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.645550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.798753 (E_RNA) where: Base-Base interactions energy: -1479.916 where: short stacking energy: -621.184 Base-Backbone interact. energy: -1.934 local terms energy: -587.947876 where: bonds (distance) C4'-P energy: -104.600 bonds (distance) P-C4' energy: -106.891 flat angles C4'-P-C4' energy: -117.220 flat angles P-C4'-P energy: -87.138 tors. eta vs tors. theta energy: -172.099 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1934.227118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.227118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.556043 (E_RNA) where: Base-Base interactions energy: -1389.847 where: short stacking energy: -564.806 Base-Backbone interact. energy: -2.216 local terms energy: -546.492624 where: bonds (distance) C4'-P energy: -99.414 bonds (distance) P-C4' energy: -105.543 flat angles C4'-P-C4' energy: -121.320 flat angles P-C4'-P energy: -69.805 tors. eta vs tors. theta energy: -150.410 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1927.345885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.345885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.863698 (E_RNA) where: Base-Base interactions energy: -1422.316 where: short stacking energy: -585.370 Base-Backbone interact. energy: -0.920 local terms energy: -511.627706 where: bonds (distance) C4'-P energy: -70.200 bonds (distance) P-C4' energy: -98.105 flat angles C4'-P-C4' energy: -117.987 flat angles P-C4'-P energy: -71.555 tors. eta vs tors. theta energy: -153.780 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1880.555363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.555363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.024537 (E_RNA) where: Base-Base interactions energy: -1348.196 where: short stacking energy: -557.533 Base-Backbone interact. energy: -1.845 local terms energy: -532.983603 where: bonds (distance) C4'-P energy: -100.195 bonds (distance) P-C4' energy: -100.773 flat angles C4'-P-C4' energy: -118.389 flat angles P-C4'-P energy: -73.215 tors. eta vs tors. theta energy: -140.410 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1825.870005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.870005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.611672 (E_RNA) where: Base-Base interactions energy: -1333.595 where: short stacking energy: -560.667 Base-Backbone interact. energy: 1.202 local terms energy: -497.218448 where: bonds (distance) C4'-P energy: -87.527 bonds (distance) P-C4' energy: -103.053 flat angles C4'-P-C4' energy: -105.000 flat angles P-C4'-P energy: -63.302 tors. eta vs tors. theta energy: -138.336 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: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1613.693367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.693367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.588323 (E_RNA) where: Base-Base interactions energy: -1173.610 where: short stacking energy: -475.233 Base-Backbone interact. energy: -3.144 local terms energy: -453.834803 where: bonds (distance) C4'-P energy: -80.596 bonds (distance) P-C4' energy: -79.681 flat angles C4'-P-C4' energy: -85.400 flat angles P-C4'-P energy: -73.551 tors. eta vs tors. theta energy: -134.606 Dist. restrs. and SS energy: 16.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1393.991773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.991773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.985319 (E_RNA) where: Base-Base interactions energy: -979.554 where: short stacking energy: -396.207 Base-Backbone interact. energy: -2.314 local terms energy: -421.117181 where: bonds (distance) C4'-P energy: -87.273 bonds (distance) P-C4' energy: -99.548 flat angles C4'-P-C4' energy: -100.425 flat angles P-C4'-P energy: -54.494 tors. eta vs tors. theta energy: -79.377 Dist. restrs. and SS energy: 8.994 (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: 309 Temperature: 0.900000 Total energy: -2213.749779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.749779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.962856 (E_RNA) where: Base-Base interactions energy: -1578.137 where: short stacking energy: -664.663 Base-Backbone interact. energy: -0.445 local terms energy: -639.381120 where: bonds (distance) C4'-P energy: -107.445 bonds (distance) P-C4' energy: -118.790 flat angles C4'-P-C4' energy: -139.629 flat angles P-C4'-P energy: -93.787 tors. eta vs tors. theta energy: -179.730 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2128.441477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.441477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.434720 (E_RNA) where: Base-Base interactions energy: -1523.769 where: short stacking energy: -630.403 Base-Backbone interact. energy: -2.280 local terms energy: -610.385182 where: bonds (distance) C4'-P energy: -115.077 bonds (distance) P-C4' energy: -119.512 flat angles C4'-P-C4' energy: -122.104 flat angles P-C4'-P energy: -85.324 tors. eta vs tors. theta energy: -168.368 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: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2083.406679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.406679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.711825 (E_RNA) where: Base-Base interactions energy: -1499.300 where: short stacking energy: -610.283 Base-Backbone interact. energy: -2.734 local terms energy: -583.678405 where: bonds (distance) C4'-P energy: -113.114 bonds (distance) P-C4' energy: -99.993 flat angles C4'-P-C4' energy: -129.244 flat angles P-C4'-P energy: -82.774 tors. eta vs tors. theta energy: -158.554 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2024.350169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.350169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.036039 (E_RNA) where: Base-Base interactions energy: -1477.298 where: short stacking energy: -622.871 Base-Backbone interact. energy: -1.594 local terms energy: -552.144489 where: bonds (distance) C4'-P energy: -103.496 bonds (distance) P-C4' energy: -99.081 flat angles C4'-P-C4' energy: -109.512 flat angles P-C4'-P energy: -73.882 tors. eta vs tors. theta energy: -166.173 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1953.109148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.109148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.161075 (E_RNA) where: Base-Base interactions energy: -1378.025 where: short stacking energy: -584.654 Base-Backbone interact. energy: -2.786 local terms energy: -577.349442 where: bonds (distance) C4'-P energy: -84.738 bonds (distance) P-C4' energy: -115.319 flat angles C4'-P-C4' energy: -126.610 flat angles P-C4'-P energy: -85.149 tors. eta vs tors. theta energy: -165.534 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1923.570640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.570640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.994605 (E_RNA) where: Base-Base interactions energy: -1421.654 where: short stacking energy: -581.524 Base-Backbone interact. energy: -1.276 local terms energy: -504.064254 where: bonds (distance) C4'-P energy: -79.601 bonds (distance) P-C4' energy: -95.823 flat angles C4'-P-C4' energy: -117.327 flat angles P-C4'-P energy: -65.981 tors. eta vs tors. theta energy: -145.331 Dist. restrs. and SS energy: 3.424 (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: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1863.834542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.834542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.895594 (E_RNA) where: Base-Base interactions energy: -1351.701 where: short stacking energy: -525.604 Base-Backbone interact. energy: -1.996 local terms energy: -519.198366 where: bonds (distance) C4'-P energy: -102.622 bonds (distance) P-C4' energy: -92.937 flat angles C4'-P-C4' energy: -112.079 flat angles P-C4'-P energy: -72.917 tors. eta vs tors. theta energy: -138.643 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: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1825.758003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.758003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.812698 (E_RNA) where: Base-Base interactions energy: -1343.633 where: short stacking energy: -538.621 Base-Backbone interact. energy: -0.099 local terms energy: -487.080723 where: bonds (distance) C4'-P energy: -86.185 bonds (distance) P-C4' energy: -92.833 flat angles C4'-P-C4' energy: -105.399 flat angles P-C4'-P energy: -57.360 tors. eta vs tors. theta energy: -145.303 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1616.434335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.434335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.888675 (E_RNA) where: Base-Base interactions energy: -1171.616 where: short stacking energy: -486.414 Base-Backbone interact. energy: 1.098 local terms energy: -450.370698 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -93.988 flat angles C4'-P-C4' energy: -109.743 flat angles P-C4'-P energy: -72.943 tors. eta vs tors. theta energy: -113.238 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: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1427.978642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.978642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.545708 (E_RNA) where: Base-Base interactions energy: -1023.011 where: short stacking energy: -431.227 Base-Backbone interact. energy: 1.309 local terms energy: -415.844145 where: bonds (distance) C4'-P energy: -76.590 bonds (distance) P-C4' energy: -91.315 flat angles C4'-P-C4' energy: -106.203 flat angles P-C4'-P energy: -52.516 tors. eta vs tors. theta energy: -89.220 Dist. restrs. and SS energy: 9.567 (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: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2206.747757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.747757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.214334 (E_RNA) where: Base-Base interactions energy: -1623.082 where: short stacking energy: -659.457 Base-Backbone interact. energy: -2.170 local terms energy: -584.962766 where: bonds (distance) C4'-P energy: -86.920 bonds (distance) P-C4' energy: -131.539 flat angles C4'-P-C4' energy: -118.089 flat angles P-C4'-P energy: -73.032 tors. eta vs tors. theta energy: -175.382 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: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2170.834230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.834230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.532173 (E_RNA) where: Base-Base interactions energy: -1577.601 where: short stacking energy: -664.966 Base-Backbone interact. energy: -3.548 local terms energy: -598.383139 where: bonds (distance) C4'-P energy: -109.990 bonds (distance) P-C4' energy: -106.677 flat angles C4'-P-C4' energy: -116.165 flat angles P-C4'-P energy: -89.942 tors. eta vs tors. theta energy: -175.610 Dist. restrs. and SS energy: 8.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2064.936570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.936570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.133284 (E_RNA) where: Base-Base interactions energy: -1504.460 where: short stacking energy: -613.314 Base-Backbone interact. energy: 4.896 local terms energy: -567.568517 where: bonds (distance) C4'-P energy: -92.938 bonds (distance) P-C4' energy: -113.257 flat angles C4'-P-C4' energy: -120.165 flat angles P-C4'-P energy: -88.731 tors. eta vs tors. theta energy: -152.478 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2068.666482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.666482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.533285 (E_RNA) where: Base-Base interactions energy: -1471.621 where: short stacking energy: -618.806 Base-Backbone interact. energy: -0.994 local terms energy: -600.918376 where: bonds (distance) C4'-P energy: -108.360 bonds (distance) P-C4' energy: -108.651 flat angles C4'-P-C4' energy: -130.004 flat angles P-C4'-P energy: -79.973 tors. eta vs tors. theta energy: -173.930 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: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1981.210834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.210834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.326520 (E_RNA) where: Base-Base interactions energy: -1428.839 where: short stacking energy: -601.385 Base-Backbone interact. energy: -1.600 local terms energy: -552.887620 where: bonds (distance) C4'-P energy: -102.886 bonds (distance) P-C4' energy: -93.077 flat angles C4'-P-C4' energy: -120.212 flat angles P-C4'-P energy: -71.078 tors. eta vs tors. theta energy: -165.635 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1947.677576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.677576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.547534 (E_RNA) where: Base-Base interactions energy: -1426.107 where: short stacking energy: -585.603 Base-Backbone interact. energy: -1.458 local terms energy: -523.982227 where: bonds (distance) C4'-P energy: -102.620 bonds (distance) P-C4' energy: -77.165 flat angles C4'-P-C4' energy: -121.586 flat angles P-C4'-P energy: -76.376 tors. eta vs tors. theta energy: -146.235 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1856.677610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.677610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.829498 (E_RNA) where: Base-Base interactions energy: -1352.001 where: short stacking energy: -561.790 Base-Backbone interact. energy: 4.726 local terms energy: -513.554947 where: bonds (distance) C4'-P energy: -87.978 bonds (distance) P-C4' energy: -103.729 flat angles C4'-P-C4' energy: -102.233 flat angles P-C4'-P energy: -67.861 tors. eta vs tors. theta energy: -151.755 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1855.005797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.005797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.016145 (E_RNA) where: Base-Base interactions energy: -1352.036 where: short stacking energy: -548.407 Base-Backbone interact. energy: 1.607 local terms energy: -509.587752 where: bonds (distance) C4'-P energy: -79.587 bonds (distance) P-C4' energy: -99.106 flat angles C4'-P-C4' energy: -114.461 flat angles P-C4'-P energy: -68.419 tors. eta vs tors. theta energy: -148.014 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: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1619.635922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.635922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.645794 (E_RNA) where: Base-Base interactions energy: -1177.236 where: short stacking energy: -481.610 Base-Backbone interact. energy: -3.049 local terms energy: -446.360667 where: bonds (distance) C4'-P energy: -85.752 bonds (distance) P-C4' energy: -82.139 flat angles C4'-P-C4' energy: -99.798 flat angles P-C4'-P energy: -60.652 tors. eta vs tors. theta energy: -118.020 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1429.451264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.451264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.045599 (E_RNA) where: Base-Base interactions energy: -1005.797 where: short stacking energy: -418.849 Base-Backbone interact. energy: -0.257 local terms energy: -433.992107 where: bonds (distance) C4'-P energy: -95.234 bonds (distance) P-C4' energy: -89.551 flat angles C4'-P-C4' energy: -97.023 flat angles P-C4'-P energy: -54.398 tors. eta vs tors. theta energy: -97.786 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: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2215.346002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.346002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.615883 (E_RNA) where: Base-Base interactions energy: -1583.930 where: short stacking energy: -646.054 Base-Backbone interact. energy: -2.022 local terms energy: -631.663604 where: bonds (distance) C4'-P energy: -116.371 bonds (distance) P-C4' energy: -114.429 flat angles C4'-P-C4' energy: -132.509 flat angles P-C4'-P energy: -87.454 tors. eta vs tors. theta energy: -180.900 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2136.790863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.790863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.723984 (E_RNA) where: Base-Base interactions energy: -1542.605 where: short stacking energy: -639.402 Base-Backbone interact. energy: -2.662 local terms energy: -601.456921 where: bonds (distance) C4'-P energy: -96.274 bonds (distance) P-C4' energy: -106.169 flat angles C4'-P-C4' energy: -133.108 flat angles P-C4'-P energy: -87.745 tors. eta vs tors. theta energy: -178.161 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: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2064.276039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.276039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.981797 (E_RNA) where: Base-Base interactions energy: -1519.948 where: short stacking energy: -619.940 Base-Backbone interact. energy: -2.291 local terms energy: -543.742718 where: bonds (distance) C4'-P energy: -99.405 bonds (distance) P-C4' energy: -82.715 flat angles C4'-P-C4' energy: -125.455 flat angles P-C4'-P energy: -84.892 tors. eta vs tors. theta energy: -151.276 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: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2029.817390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.817390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.114738 (E_RNA) where: Base-Base interactions energy: -1461.140 where: short stacking energy: -602.918 Base-Backbone interact. energy: -2.238 local terms energy: -571.736745 where: bonds (distance) C4'-P energy: -96.247 bonds (distance) P-C4' energy: -95.150 flat angles C4'-P-C4' energy: -134.892 flat angles P-C4'-P energy: -75.637 tors. eta vs tors. theta energy: -169.810 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1980.515619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.515619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.033947 (E_RNA) where: Base-Base interactions energy: -1422.870 where: short stacking energy: -585.467 Base-Backbone interact. energy: -2.743 local terms energy: -559.421097 where: bonds (distance) C4'-P energy: -85.170 bonds (distance) P-C4' energy: -101.642 flat angles C4'-P-C4' energy: -121.501 flat angles P-C4'-P energy: -79.584 tors. eta vs tors. theta energy: -171.524 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1922.058565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.058565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.024562 (E_RNA) where: Base-Base interactions energy: -1416.122 where: short stacking energy: -576.011 Base-Backbone interact. energy: -2.690 local terms energy: -509.212842 where: bonds (distance) C4'-P energy: -96.033 bonds (distance) P-C4' energy: -89.896 flat angles C4'-P-C4' energy: -112.736 flat angles P-C4'-P energy: -62.609 tors. eta vs tors. theta energy: -147.940 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1836.557252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.557252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.638288 (E_RNA) where: Base-Base interactions energy: -1324.816 where: short stacking energy: -544.243 Base-Backbone interact. energy: 1.991 local terms energy: -518.812852 where: bonds (distance) C4'-P energy: -105.758 bonds (distance) P-C4' energy: -93.465 flat angles C4'-P-C4' energy: -104.662 flat angles P-C4'-P energy: -78.212 tors. eta vs tors. theta energy: -136.716 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1771.989306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.989306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.080752 (E_RNA) where: Base-Base interactions energy: -1293.804 where: short stacking energy: -525.187 Base-Backbone interact. energy: -3.063 local terms energy: -478.214019 where: bonds (distance) C4'-P energy: -96.427 bonds (distance) P-C4' energy: -80.243 flat angles C4'-P-C4' energy: -95.360 flat angles P-C4'-P energy: -71.877 tors. eta vs tors. theta energy: -134.307 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1609.726501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.726501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.181259 (E_RNA) where: Base-Base interactions energy: -1151.737 where: short stacking energy: -481.505 Base-Backbone interact. energy: -1.754 local terms energy: -464.690330 where: bonds (distance) C4'-P energy: -78.633 bonds (distance) P-C4' energy: -96.356 flat angles C4'-P-C4' energy: -97.406 flat angles P-C4'-P energy: -62.572 tors. eta vs tors. theta energy: -129.725 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1448.913227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.913227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.944027 (E_RNA) where: Base-Base interactions energy: -1055.983 where: short stacking energy: -434.221 Base-Backbone interact. energy: -2.679 local terms energy: -399.281978 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -87.712 flat angles C4'-P-C4' energy: -93.768 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -97.104 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2201.044726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.044726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.800559 (E_RNA) where: Base-Base interactions energy: -1596.242 where: short stacking energy: -658.157 Base-Backbone interact. energy: -1.068 local terms energy: -607.490459 where: bonds (distance) C4'-P energy: -111.490 bonds (distance) P-C4' energy: -114.603 flat angles C4'-P-C4' energy: -116.702 flat angles P-C4'-P energy: -80.514 tors. eta vs tors. theta energy: -184.181 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: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2126.007578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.007578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.770026 (E_RNA) where: Base-Base interactions energy: -1542.734 where: short stacking energy: -632.022 Base-Backbone interact. energy: -1.582 local terms energy: -591.454606 where: bonds (distance) C4'-P energy: -103.741 bonds (distance) P-C4' energy: -114.136 flat angles C4'-P-C4' energy: -124.751 flat angles P-C4'-P energy: -78.766 tors. eta vs tors. theta energy: -170.061 Dist. restrs. and SS energy: 9.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2094.674662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.674662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.977112 (E_RNA) where: Base-Base interactions energy: -1507.257 where: short stacking energy: -601.948 Base-Backbone interact. energy: -3.382 local terms energy: -585.338196 where: bonds (distance) C4'-P energy: -106.372 bonds (distance) P-C4' energy: -111.282 flat angles C4'-P-C4' energy: -125.672 flat angles P-C4'-P energy: -91.149 tors. eta vs tors. theta energy: -150.863 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2036.810776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.810776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.209414 (E_RNA) where: Base-Base interactions energy: -1489.827 where: short stacking energy: -592.101 Base-Backbone interact. energy: 0.783 local terms energy: -556.165084 where: bonds (distance) C4'-P energy: -96.342 bonds (distance) P-C4' energy: -102.306 flat angles C4'-P-C4' energy: -123.658 flat angles P-C4'-P energy: -76.713 tors. eta vs tors. theta energy: -157.145 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1974.243523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.243523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.313901 (E_RNA) where: Base-Base interactions energy: -1412.798 where: short stacking energy: -587.716 Base-Backbone interact. energy: -0.132 local terms energy: -565.384356 where: bonds (distance) C4'-P energy: -98.656 bonds (distance) P-C4' energy: -101.076 flat angles C4'-P-C4' energy: -126.447 flat angles P-C4'-P energy: -81.344 tors. eta vs tors. theta energy: -157.861 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1908.795306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.795306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.445256 (E_RNA) where: Base-Base interactions energy: -1378.199 where: short stacking energy: -553.554 Base-Backbone interact. energy: -1.079 local terms energy: -532.167482 where: bonds (distance) C4'-P energy: -91.204 bonds (distance) P-C4' energy: -100.903 flat angles C4'-P-C4' energy: -116.065 flat angles P-C4'-P energy: -77.549 tors. eta vs tors. theta energy: -146.446 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1859.203319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.203319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.072423 (E_RNA) where: Base-Base interactions energy: -1362.857 where: short stacking energy: -558.990 Base-Backbone interact. energy: -3.403 local terms energy: -502.813239 where: bonds (distance) C4'-P energy: -86.407 bonds (distance) P-C4' energy: -82.841 flat angles C4'-P-C4' energy: -109.732 flat angles P-C4'-P energy: -78.815 tors. eta vs tors. theta energy: -145.018 Dist. restrs. and SS energy: 9.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1771.489849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.489849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.817268 (E_RNA) where: Base-Base interactions energy: -1286.814 where: short stacking energy: -513.927 Base-Backbone interact. energy: 6.321 local terms energy: -495.323886 where: bonds (distance) C4'-P energy: -86.777 bonds (distance) P-C4' energy: -94.853 flat angles C4'-P-C4' energy: -111.234 flat angles P-C4'-P energy: -62.148 tors. eta vs tors. theta energy: -140.313 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1610.776003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.776003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.404436 (E_RNA) where: Base-Base interactions energy: -1173.003 where: short stacking energy: -481.400 Base-Backbone interact. energy: 1.289 local terms energy: -448.689811 where: bonds (distance) C4'-P energy: -71.157 bonds (distance) P-C4' energy: -101.577 flat angles C4'-P-C4' energy: -97.948 flat angles P-C4'-P energy: -54.461 tors. eta vs tors. theta energy: -123.546 Dist. restrs. and SS energy: 9.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1414.246373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.246373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.236627 (E_RNA) where: Base-Base interactions energy: -1001.793 where: short stacking energy: -409.660 Base-Backbone interact. energy: -0.886 local terms energy: -424.558178 where: bonds (distance) C4'-P energy: -79.325 bonds (distance) P-C4' energy: -83.159 flat angles C4'-P-C4' energy: -90.962 flat angles P-C4'-P energy: -67.329 tors. eta vs tors. theta energy: -103.784 Dist. restrs. and SS energy: 12.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2223.527516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.527516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.656996 (E_RNA) where: Base-Base interactions energy: -1602.488 where: short stacking energy: -682.334 Base-Backbone interact. energy: -1.681 local terms energy: -622.487911 where: bonds (distance) C4'-P energy: -99.632 bonds (distance) P-C4' energy: -114.656 flat angles C4'-P-C4' energy: -138.399 flat angles P-C4'-P energy: -79.642 tors. eta vs tors. theta energy: -190.159 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2141.438556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.438556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.890689 (E_RNA) where: Base-Base interactions energy: -1555.695 where: short stacking energy: -637.853 Base-Backbone interact. energy: -3.096 local terms energy: -584.099508 where: bonds (distance) C4'-P energy: -110.634 bonds (distance) P-C4' energy: -113.140 flat angles C4'-P-C4' energy: -120.053 flat angles P-C4'-P energy: -83.943 tors. eta vs tors. theta energy: -156.330 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: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2069.613344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.613344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.030842 (E_RNA) where: Base-Base interactions energy: -1482.071 where: short stacking energy: -606.637 Base-Backbone interact. energy: -0.999 local terms energy: -595.961093 where: bonds (distance) C4'-P energy: -108.396 bonds (distance) P-C4' energy: -114.895 flat angles C4'-P-C4' energy: -123.824 flat angles P-C4'-P energy: -89.349 tors. eta vs tors. theta energy: -159.497 Dist. restrs. and SS energy: 9.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2043.970425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.970425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.189449 (E_RNA) where: Base-Base interactions energy: -1476.019 where: short stacking energy: -621.065 Base-Backbone interact. energy: -2.202 local terms energy: -572.968089 where: bonds (distance) C4'-P energy: -86.144 bonds (distance) P-C4' energy: -108.964 flat angles C4'-P-C4' energy: -122.608 flat angles P-C4'-P energy: -81.599 tors. eta vs tors. theta energy: -173.653 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1964.835720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.835720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.330492 (E_RNA) where: Base-Base interactions energy: -1433.983 where: short stacking energy: -596.893 Base-Backbone interact. energy: -3.146 local terms energy: -536.201467 where: bonds (distance) C4'-P energy: -90.237 bonds (distance) P-C4' energy: -90.329 flat angles C4'-P-C4' energy: -102.221 flat angles P-C4'-P energy: -85.854 tors. eta vs tors. theta energy: -167.560 Dist. restrs. and SS energy: 8.495 (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: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1926.314278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.314278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.142674 (E_RNA) where: Base-Base interactions energy: -1422.579 where: short stacking energy: -587.110 Base-Backbone interact. energy: 0.723 local terms energy: -507.287127 where: bonds (distance) C4'-P energy: -87.244 bonds (distance) P-C4' energy: -93.286 flat angles C4'-P-C4' energy: -105.954 flat angles P-C4'-P energy: -67.921 tors. eta vs tors. theta energy: -152.882 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1904.656505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.656505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.400934 (E_RNA) where: Base-Base interactions energy: -1392.359 where: short stacking energy: -554.670 Base-Backbone interact. energy: -1.962 local terms energy: -514.079837 where: bonds (distance) C4'-P energy: -78.695 bonds (distance) P-C4' energy: -107.655 flat angles C4'-P-C4' energy: -111.527 flat angles P-C4'-P energy: -80.197 tors. eta vs tors. theta energy: -136.006 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: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1749.479038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.479038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.683390 (E_RNA) where: Base-Base interactions energy: -1281.745 where: short stacking energy: -555.041 Base-Backbone interact. energy: 3.351 local terms energy: -475.290088 where: bonds (distance) C4'-P energy: -90.559 bonds (distance) P-C4' energy: -93.195 flat angles C4'-P-C4' energy: -107.220 flat angles P-C4'-P energy: -62.405 tors. eta vs tors. theta energy: -121.911 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1603.235114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.235114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.507911 (E_RNA) where: Base-Base interactions energy: -1183.025 where: short stacking energy: -482.530 Base-Backbone interact. energy: -1.799 local terms energy: -426.683278 where: bonds (distance) C4'-P energy: -86.643 bonds (distance) P-C4' energy: -81.159 flat angles C4'-P-C4' energy: -94.237 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -109.171 Dist. restrs. and SS energy: 8.273 (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: 313 Temperature: 1.350000 Total energy: -1419.844039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.844039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.893542 (E_RNA) where: Base-Base interactions energy: -985.953 where: short stacking energy: -403.933 Base-Backbone interact. energy: 3.017 local terms energy: -452.957767 where: bonds (distance) C4'-P energy: -96.321 bonds (distance) P-C4' energy: -87.045 flat angles C4'-P-C4' energy: -98.918 flat angles P-C4'-P energy: -76.697 tors. eta vs tors. theta energy: -93.976 Dist. restrs. and SS energy: 16.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2232.671298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.671298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.969276 (E_RNA) where: Base-Base interactions energy: -1618.460 where: short stacking energy: -662.461 Base-Backbone interact. energy: -1.964 local terms energy: -616.544834 where: bonds (distance) C4'-P energy: -104.057 bonds (distance) P-C4' energy: -108.917 flat angles C4'-P-C4' energy: -124.085 flat angles P-C4'-P energy: -95.723 tors. eta vs tors. theta energy: -183.762 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2154.366989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.366989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.772470 (E_RNA) where: Base-Base interactions energy: -1557.564 where: short stacking energy: -633.963 Base-Backbone interact. energy: -2.327 local terms energy: -595.881590 where: bonds (distance) C4'-P energy: -107.193 bonds (distance) P-C4' energy: -106.408 flat angles C4'-P-C4' energy: -129.549 flat angles P-C4'-P energy: -93.052 tors. eta vs tors. theta energy: -159.679 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2079.235010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.235010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.605043 (E_RNA) where: Base-Base interactions energy: -1527.976 where: short stacking energy: -628.171 Base-Backbone interact. energy: -1.767 local terms energy: -555.862655 where: bonds (distance) C4'-P energy: -99.252 bonds (distance) P-C4' energy: -106.529 flat angles C4'-P-C4' energy: -115.909 flat angles P-C4'-P energy: -71.920 tors. eta vs tors. theta energy: -162.252 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2024.203713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.203713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.487953 (E_RNA) where: Base-Base interactions energy: -1485.013 where: short stacking energy: -590.750 Base-Backbone interact. energy: -0.935 local terms energy: -543.540556 where: bonds (distance) C4'-P energy: -105.148 bonds (distance) P-C4' energy: -89.228 flat angles C4'-P-C4' energy: -121.828 flat angles P-C4'-P energy: -71.080 tors. eta vs tors. theta energy: -156.256 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1941.585903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.585903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.005685 (E_RNA) where: Base-Base interactions energy: -1404.813 where: short stacking energy: -568.088 Base-Backbone interact. energy: -1.209 local terms energy: -540.983921 where: bonds (distance) C4'-P energy: -101.406 bonds (distance) P-C4' energy: -93.398 flat angles C4'-P-C4' energy: -112.528 flat angles P-C4'-P energy: -72.349 tors. eta vs tors. theta energy: -161.303 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: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1890.183647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.183647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.768911 (E_RNA) where: Base-Base interactions energy: -1377.596 where: short stacking energy: -575.288 Base-Backbone interact. energy: 1.302 local terms energy: -517.475579 where: bonds (distance) C4'-P energy: -96.247 bonds (distance) P-C4' energy: -98.283 flat angles C4'-P-C4' energy: -112.012 flat angles P-C4'-P energy: -63.629 tors. eta vs tors. theta energy: -147.305 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1864.528027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.528027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.394189 (E_RNA) where: Base-Base interactions energy: -1342.587 where: short stacking energy: -531.643 Base-Backbone interact. energy: -3.900 local terms energy: -521.906896 where: bonds (distance) C4'-P energy: -100.173 bonds (distance) P-C4' energy: -100.333 flat angles C4'-P-C4' energy: -109.476 flat angles P-C4'-P energy: -64.012 tors. eta vs tors. theta energy: -147.913 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1801.838001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.838001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.356213 (E_RNA) where: Base-Base interactions energy: -1309.441 where: short stacking energy: -542.324 Base-Backbone interact. energy: -2.154 local terms energy: -494.761113 where: bonds (distance) C4'-P energy: -77.783 bonds (distance) P-C4' energy: -100.819 flat angles C4'-P-C4' energy: -114.325 flat angles P-C4'-P energy: -65.192 tors. eta vs tors. theta energy: -136.642 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: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1643.322274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.322274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.816746 (E_RNA) where: Base-Base interactions energy: -1201.350 where: short stacking energy: -485.918 Base-Backbone interact. energy: -2.847 local terms energy: -451.619532 where: bonds (distance) C4'-P energy: -91.434 bonds (distance) P-C4' energy: -89.350 flat angles C4'-P-C4' energy: -105.197 flat angles P-C4'-P energy: -68.744 tors. eta vs tors. theta energy: -96.894 Dist. restrs. and SS energy: 12.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1468.626779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.626779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.510704 (E_RNA) where: Base-Base interactions energy: -1054.082 where: short stacking energy: -446.018 Base-Backbone interact. energy: -0.560 local terms energy: -428.868566 where: bonds (distance) C4'-P energy: -80.102 bonds (distance) P-C4' energy: -62.895 flat angles C4'-P-C4' energy: -112.134 flat angles P-C4'-P energy: -60.244 tors. eta vs tors. theta energy: -113.493 Dist. restrs. and SS energy: 14.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2243.573683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.573683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.822120 (E_RNA) where: Base-Base interactions energy: -1605.322 where: short stacking energy: -652.679 Base-Backbone interact. energy: -2.946 local terms energy: -639.554177 where: bonds (distance) C4'-P energy: -121.506 bonds (distance) P-C4' energy: -112.514 flat angles C4'-P-C4' energy: -132.218 flat angles P-C4'-P energy: -93.304 tors. eta vs tors. theta energy: -180.013 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2163.660008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.660008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.117822 (E_RNA) where: Base-Base interactions energy: -1559.703 where: short stacking energy: -634.096 Base-Backbone interact. energy: -2.096 local terms energy: -603.319128 where: bonds (distance) C4'-P energy: -108.874 bonds (distance) P-C4' energy: -110.940 flat angles C4'-P-C4' energy: -126.934 flat angles P-C4'-P energy: -87.879 tors. eta vs tors. theta energy: -168.692 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2111.730460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.730460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.467476 (E_RNA) where: Base-Base interactions energy: -1542.493 where: short stacking energy: -625.185 Base-Backbone interact. energy: -1.024 local terms energy: -577.951383 where: bonds (distance) C4'-P energy: -93.748 bonds (distance) P-C4' energy: -108.498 flat angles C4'-P-C4' energy: -131.273 flat angles P-C4'-P energy: -79.474 tors. eta vs tors. theta energy: -164.958 Dist. restrs. and SS energy: 9.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2004.719476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.719476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.104936 (E_RNA) where: Base-Base interactions energy: -1439.068 where: short stacking energy: -596.716 Base-Backbone interact. energy: -0.799 local terms energy: -569.237989 where: bonds (distance) C4'-P energy: -98.509 bonds (distance) P-C4' energy: -99.886 flat angles C4'-P-C4' energy: -126.211 flat angles P-C4'-P energy: -81.389 tors. eta vs tors. theta energy: -163.243 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: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1964.683290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.683290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.477832 (E_RNA) where: Base-Base interactions energy: -1420.758 where: short stacking energy: -562.785 Base-Backbone interact. energy: -0.612 local terms energy: -551.107508 where: bonds (distance) C4'-P energy: -99.076 bonds (distance) P-C4' energy: -103.509 flat angles C4'-P-C4' energy: -122.395 flat angles P-C4'-P energy: -75.218 tors. eta vs tors. theta energy: -150.910 Dist. restrs. and SS energy: 7.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1944.261867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.261867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.716800 (E_RNA) where: Base-Base interactions energy: -1410.341 where: short stacking energy: -561.069 Base-Backbone interact. energy: -1.168 local terms energy: -535.207395 where: bonds (distance) C4'-P energy: -102.992 bonds (distance) P-C4' energy: -85.970 flat angles C4'-P-C4' energy: -112.194 flat angles P-C4'-P energy: -71.625 tors. eta vs tors. theta energy: -162.426 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1879.514748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.514748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.214729 (E_RNA) where: Base-Base interactions energy: -1371.745 where: short stacking energy: -549.759 Base-Backbone interact. energy: 2.146 local terms energy: -516.615933 where: bonds (distance) C4'-P energy: -95.080 bonds (distance) P-C4' energy: -108.617 flat angles C4'-P-C4' energy: -104.290 flat angles P-C4'-P energy: -59.763 tors. eta vs tors. theta energy: -148.866 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1806.231613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.231613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.712756 (E_RNA) where: Base-Base interactions energy: -1302.231 where: short stacking energy: -524.799 Base-Backbone interact. energy: -0.601 local terms energy: -506.880708 where: bonds (distance) C4'-P energy: -76.571 bonds (distance) P-C4' energy: -117.157 flat angles C4'-P-C4' energy: -109.200 flat angles P-C4'-P energy: -78.049 tors. eta vs tors. theta energy: -125.904 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1629.584886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.584886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.341918 (E_RNA) where: Base-Base interactions energy: -1156.624 where: short stacking energy: -475.581 Base-Backbone interact. energy: 0.123 local terms energy: -482.840995 where: bonds (distance) C4'-P energy: -86.619 bonds (distance) P-C4' energy: -95.099 flat angles C4'-P-C4' energy: -110.202 flat angles P-C4'-P energy: -65.797 tors. eta vs tors. theta energy: -125.124 Dist. restrs. and SS energy: 9.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1476.179431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.179431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.843617 (E_RNA) where: Base-Base interactions energy: -1071.158 where: short stacking energy: -435.674 Base-Backbone interact. energy: -1.363 local terms energy: -418.323220 where: bonds (distance) C4'-P energy: -70.286 bonds (distance) P-C4' energy: -89.031 flat angles C4'-P-C4' energy: -88.714 flat angles P-C4'-P energy: -60.220 tors. eta vs tors. theta energy: -110.073 Dist. restrs. and SS energy: 14.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2212.927862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.927862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.067925 (E_RNA) where: Base-Base interactions energy: -1594.903 where: short stacking energy: -687.238 Base-Backbone interact. energy: -0.817 local terms energy: -619.347963 where: bonds (distance) C4'-P energy: -111.136 bonds (distance) P-C4' energy: -109.994 flat angles C4'-P-C4' energy: -128.196 flat angles P-C4'-P energy: -89.627 tors. eta vs tors. theta energy: -180.395 Dist. restrs. and SS energy: 2.140 (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: 316 Temperature: 0.950000 Total energy: -2142.847660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.847660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.680248 (E_RNA) where: Base-Base interactions energy: -1565.707 where: short stacking energy: -643.404 Base-Backbone interact. energy: -2.476 local terms energy: -576.497176 where: bonds (distance) C4'-P energy: -98.697 bonds (distance) P-C4' energy: -101.857 flat angles C4'-P-C4' energy: -122.144 flat angles P-C4'-P energy: -87.127 tors. eta vs tors. theta energy: -166.673 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2082.288067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.288067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.524655 (E_RNA) where: Base-Base interactions energy: -1490.197 where: short stacking energy: -612.126 Base-Backbone interact. energy: -1.611 local terms energy: -598.716672 where: bonds (distance) C4'-P energy: -110.173 bonds (distance) P-C4' energy: -113.009 flat angles C4'-P-C4' energy: -125.537 flat angles P-C4'-P energy: -85.926 tors. eta vs tors. theta energy: -164.072 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2002.662044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.662044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.565370 (E_RNA) where: Base-Base interactions energy: -1455.055 where: short stacking energy: -597.627 Base-Backbone interact. energy: 3.834 local terms energy: -554.344863 where: bonds (distance) C4'-P energy: -101.591 bonds (distance) P-C4' energy: -102.263 flat angles C4'-P-C4' energy: -104.528 flat angles P-C4'-P energy: -87.104 tors. eta vs tors. theta energy: -158.858 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: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1989.242526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.242526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.954756 (E_RNA) where: Base-Base interactions energy: -1434.321 where: short stacking energy: -567.302 Base-Backbone interact. energy: -2.574 local terms energy: -559.060129 where: bonds (distance) C4'-P energy: -101.584 bonds (distance) P-C4' energy: -104.027 flat angles C4'-P-C4' energy: -124.585 flat angles P-C4'-P energy: -81.184 tors. eta vs tors. theta energy: -147.681 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1936.794913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.794913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.158920 (E_RNA) where: Base-Base interactions energy: -1413.438 where: short stacking energy: -575.331 Base-Backbone interact. energy: -1.983 local terms energy: -523.737314 where: bonds (distance) C4'-P energy: -82.425 bonds (distance) P-C4' energy: -94.603 flat angles C4'-P-C4' energy: -125.194 flat angles P-C4'-P energy: -70.346 tors. eta vs tors. theta energy: -151.169 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: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1861.987561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.987561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.722824 (E_RNA) where: Base-Base interactions energy: -1354.420 where: short stacking energy: -544.272 Base-Backbone interact. energy: -2.814 local terms energy: -506.488235 where: bonds (distance) C4'-P energy: -95.086 bonds (distance) P-C4' energy: -93.931 flat angles C4'-P-C4' energy: -108.349 flat angles P-C4'-P energy: -74.959 tors. eta vs tors. theta energy: -134.164 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1811.462306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.462306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.640804 (E_RNA) where: Base-Base interactions energy: -1342.037 where: short stacking energy: -510.564 Base-Backbone interact. energy: -0.284 local terms energy: -477.319495 where: bonds (distance) C4'-P energy: -94.693 bonds (distance) P-C4' energy: -87.085 flat angles C4'-P-C4' energy: -109.003 flat angles P-C4'-P energy: -60.042 tors. eta vs tors. theta energy: -126.497 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1616.864846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.864846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.052062 (E_RNA) where: Base-Base interactions energy: -1157.848 where: short stacking energy: -465.159 Base-Backbone interact. energy: 0.936 local terms energy: -466.140365 where: bonds (distance) C4'-P energy: -83.981 bonds (distance) P-C4' energy: -88.017 flat angles C4'-P-C4' energy: -107.318 flat angles P-C4'-P energy: -68.825 tors. eta vs tors. theta energy: -118.000 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1473.279044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.279044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.804657 (E_RNA) where: Base-Base interactions energy: -1057.307 where: short stacking energy: -446.762 Base-Backbone interact. energy: -1.460 local terms energy: -433.037338 where: bonds (distance) C4'-P energy: -76.829 bonds (distance) P-C4' energy: -95.571 flat angles C4'-P-C4' energy: -95.910 flat angles P-C4'-P energy: -56.064 tors. eta vs tors. theta energy: -108.663 Dist. restrs. and SS energy: 18.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2221.059593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.059593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.751515 (E_RNA) where: Base-Base interactions energy: -1605.892 where: short stacking energy: -688.249 Base-Backbone interact. energy: -1.957 local terms energy: -614.902883 where: bonds (distance) C4'-P energy: -112.046 bonds (distance) P-C4' energy: -105.354 flat angles C4'-P-C4' energy: -128.905 flat angles P-C4'-P energy: -85.621 tors. eta vs tors. theta energy: -182.977 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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2148.104483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.104483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.118547 (E_RNA) where: Base-Base interactions energy: -1561.676 where: short stacking energy: -647.964 Base-Backbone interact. energy: -2.338 local terms energy: -586.104833 where: bonds (distance) C4'-P energy: -104.214 bonds (distance) P-C4' energy: -106.394 flat angles C4'-P-C4' energy: -124.917 flat angles P-C4'-P energy: -86.012 tors. eta vs tors. theta energy: -164.569 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2057.195126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.195126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.776746 (E_RNA) where: Base-Base interactions energy: -1489.076 where: short stacking energy: -605.720 Base-Backbone interact. energy: -0.704 local terms energy: -570.996997 where: bonds (distance) C4'-P energy: -85.632 bonds (distance) P-C4' energy: -105.211 flat angles C4'-P-C4' energy: -133.266 flat angles P-C4'-P energy: -80.041 tors. eta vs tors. theta energy: -166.847 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2001.126429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.126429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.932445 (E_RNA) where: Base-Base interactions energy: -1455.568 where: short stacking energy: -615.874 Base-Backbone interact. energy: -1.274 local terms energy: -548.090539 where: bonds (distance) C4'-P energy: -91.040 bonds (distance) P-C4' energy: -92.715 flat angles C4'-P-C4' energy: -129.491 flat angles P-C4'-P energy: -70.850 tors. eta vs tors. theta energy: -163.994 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1987.974769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.974769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.766350 (E_RNA) where: Base-Base interactions energy: -1432.357 where: short stacking energy: -577.855 Base-Backbone interact. energy: -2.282 local terms energy: -561.127923 where: bonds (distance) C4'-P energy: -98.388 bonds (distance) P-C4' energy: -101.356 flat angles C4'-P-C4' energy: -127.646 flat angles P-C4'-P energy: -78.580 tors. eta vs tors. theta energy: -155.158 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: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1896.189273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.189273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.938653 (E_RNA) where: Base-Base interactions energy: -1373.308 where: short stacking energy: -552.334 Base-Backbone interact. energy: -0.802 local terms energy: -524.828888 where: bonds (distance) C4'-P energy: -88.577 bonds (distance) P-C4' energy: -101.707 flat angles C4'-P-C4' energy: -108.591 flat angles P-C4'-P energy: -77.524 tors. eta vs tors. theta energy: -148.429 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1876.828804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.828804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.153535 (E_RNA) where: Base-Base interactions energy: -1366.428 where: short stacking energy: -543.840 Base-Backbone interact. energy: -1.909 local terms energy: -512.816747 where: bonds (distance) C4'-P energy: -89.281 bonds (distance) P-C4' energy: -104.719 flat angles C4'-P-C4' energy: -100.264 flat angles P-C4'-P energy: -80.134 tors. eta vs tors. theta energy: -138.418 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1795.732459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.732459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.033219 (E_RNA) where: Base-Base interactions energy: -1322.891 where: short stacking energy: -542.909 Base-Backbone interact. energy: -2.194 local terms energy: -476.947522 where: bonds (distance) C4'-P energy: -80.779 bonds (distance) P-C4' energy: -70.352 flat angles C4'-P-C4' energy: -107.294 flat angles P-C4'-P energy: -82.686 tors. eta vs tors. theta energy: -135.836 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1629.113906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.113906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.384081 (E_RNA) where: Base-Base interactions energy: -1184.850 where: short stacking energy: -496.320 Base-Backbone interact. energy: -2.142 local terms energy: -447.391965 where: bonds (distance) C4'-P energy: -79.994 bonds (distance) P-C4' energy: -87.565 flat angles C4'-P-C4' energy: -105.557 flat angles P-C4'-P energy: -54.400 tors. eta vs tors. theta energy: -119.877 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1471.375793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.375793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.433824 (E_RNA) where: Base-Base interactions energy: -1054.939 where: short stacking energy: -430.338 Base-Backbone interact. energy: -1.663 local terms energy: -430.831888 where: bonds (distance) C4'-P energy: -91.206 bonds (distance) P-C4' energy: -87.267 flat angles C4'-P-C4' energy: -96.389 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -102.754 Dist. restrs. and SS energy: 16.058 (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: 318 Temperature: 0.900000 Total energy: -2208.600538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.600538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.217658 (E_RNA) where: Base-Base interactions energy: -1607.633 where: short stacking energy: -675.505 Base-Backbone interact. energy: 0.241 local terms energy: -604.826019 where: bonds (distance) C4'-P energy: -109.276 bonds (distance) P-C4' energy: -95.925 flat angles C4'-P-C4' energy: -133.289 flat angles P-C4'-P energy: -83.707 tors. eta vs tors. theta energy: -182.629 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2143.935442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.935442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.325477 (E_RNA) where: Base-Base interactions energy: -1549.385 where: short stacking energy: -631.461 Base-Backbone interact. energy: -0.022 local terms energy: -596.917971 where: bonds (distance) C4'-P energy: -112.665 bonds (distance) P-C4' energy: -113.729 flat angles C4'-P-C4' energy: -123.681 flat angles P-C4'-P energy: -85.045 tors. eta vs tors. theta energy: -161.797 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2040.818881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.818881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.117136 (E_RNA) where: Base-Base interactions energy: -1463.155 where: short stacking energy: -598.280 Base-Backbone interact. energy: -3.108 local terms energy: -579.853924 where: bonds (distance) C4'-P energy: -106.561 bonds (distance) P-C4' energy: -98.485 flat angles C4'-P-C4' energy: -125.674 flat angles P-C4'-P energy: -82.512 tors. eta vs tors. theta energy: -166.622 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: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1993.135060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.135060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.046468 (E_RNA) where: Base-Base interactions energy: -1453.345 where: short stacking energy: -583.230 Base-Backbone interact. energy: -1.177 local terms energy: -542.524303 where: bonds (distance) C4'-P energy: -96.334 bonds (distance) P-C4' energy: -110.539 flat angles C4'-P-C4' energy: -109.567 flat angles P-C4'-P energy: -65.809 tors. eta vs tors. theta energy: -160.276 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1959.726204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.726204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.259149 (E_RNA) where: Base-Base interactions energy: -1421.574 where: short stacking energy: -598.318 Base-Backbone interact. energy: 2.708 local terms energy: -543.393770 where: bonds (distance) C4'-P energy: -96.821 bonds (distance) P-C4' energy: -105.102 flat angles C4'-P-C4' energy: -121.174 flat angles P-C4'-P energy: -61.328 tors. eta vs tors. theta energy: -158.969 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1966.481784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.481784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.016396 (E_RNA) where: Base-Base interactions energy: -1435.741 where: short stacking energy: -585.872 Base-Backbone interact. energy: -2.151 local terms energy: -537.124331 where: bonds (distance) C4'-P energy: -99.485 bonds (distance) P-C4' energy: -95.389 flat angles C4'-P-C4' energy: -113.723 flat angles P-C4'-P energy: -68.950 tors. eta vs tors. theta energy: -159.577 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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1839.000995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.000995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.968136 (E_RNA) where: Base-Base interactions energy: -1342.587 where: short stacking energy: -531.327 Base-Backbone interact. energy: -2.249 local terms energy: -501.131469 where: bonds (distance) C4'-P energy: -88.248 bonds (distance) P-C4' energy: -102.305 flat angles C4'-P-C4' energy: -113.668 flat angles P-C4'-P energy: -55.709 tors. eta vs tors. theta energy: -141.201 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1739.970329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.970329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.969302 (E_RNA) where: Base-Base interactions energy: -1260.610 where: short stacking energy: -503.715 Base-Backbone interact. energy: -4.080 local terms energy: -480.279490 where: bonds (distance) C4'-P energy: -90.870 bonds (distance) P-C4' energy: -89.274 flat angles C4'-P-C4' energy: -114.142 flat angles P-C4'-P energy: -72.771 tors. eta vs tors. theta energy: -113.222 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1612.635956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.635956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.357397 (E_RNA) where: Base-Base interactions energy: -1156.711 where: short stacking energy: -453.967 Base-Backbone interact. energy: -2.643 local terms energy: -463.004159 where: bonds (distance) C4'-P energy: -93.028 bonds (distance) P-C4' energy: -71.843 flat angles C4'-P-C4' energy: -99.555 flat angles P-C4'-P energy: -84.233 tors. eta vs tors. theta energy: -114.344 Dist. restrs. and SS energy: 9.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1422.138292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.138292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.086769 (E_RNA) where: Base-Base interactions energy: -1020.345 where: short stacking energy: -420.546 Base-Backbone interact. energy: -0.663 local terms energy: -416.078778 where: bonds (distance) C4'-P energy: -87.754 bonds (distance) P-C4' energy: -90.582 flat angles C4'-P-C4' energy: -92.949 flat angles P-C4'-P energy: -53.220 tors. eta vs tors. theta energy: -91.574 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: 319 Temperature: 0.900000 Total energy: -2224.010138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.010138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.813149 (E_RNA) where: Base-Base interactions energy: -1580.248 where: short stacking energy: -664.712 Base-Backbone interact. energy: -3.590 local terms energy: -643.975405 where: bonds (distance) C4'-P energy: -112.539 bonds (distance) P-C4' energy: -122.730 flat angles C4'-P-C4' energy: -129.618 flat angles P-C4'-P energy: -93.408 tors. eta vs tors. theta energy: -185.680 Dist. restrs. and SS energy: 3.803 (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: 319 Temperature: 0.950000 Total energy: -2146.320367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.320367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.047465 (E_RNA) where: Base-Base interactions energy: -1537.211 where: short stacking energy: -636.823 Base-Backbone interact. energy: -1.083 local terms energy: -609.753180 where: bonds (distance) C4'-P energy: -108.077 bonds (distance) P-C4' energy: -123.512 flat angles C4'-P-C4' energy: -127.318 flat angles P-C4'-P energy: -84.895 tors. eta vs tors. theta energy: -165.951 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2062.193983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.193983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.317390 (E_RNA) where: Base-Base interactions energy: -1483.695 where: short stacking energy: -622.173 Base-Backbone interact. energy: -3.264 local terms energy: -581.359043 where: bonds (distance) C4'-P energy: -85.897 bonds (distance) P-C4' energy: -109.665 flat angles C4'-P-C4' energy: -127.605 flat angles P-C4'-P energy: -84.630 tors. eta vs tors. theta energy: -173.562 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2027.221903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.221903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.368452 (E_RNA) where: Base-Base interactions energy: -1475.468 where: short stacking energy: -611.130 Base-Backbone interact. energy: -3.519 local terms energy: -552.381031 where: bonds (distance) C4'-P energy: -95.765 bonds (distance) P-C4' energy: -92.453 flat angles C4'-P-C4' energy: -129.694 flat angles P-C4'-P energy: -79.041 tors. eta vs tors. theta energy: -155.428 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1979.735959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.735959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.961930 (E_RNA) where: Base-Base interactions energy: -1419.536 where: short stacking energy: -564.708 Base-Backbone interact. energy: -2.147 local terms energy: -561.279257 where: bonds (distance) C4'-P energy: -89.283 bonds (distance) P-C4' energy: -110.705 flat angles C4'-P-C4' energy: -123.956 flat angles P-C4'-P energy: -84.682 tors. eta vs tors. theta energy: -152.654 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1894.002368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.002368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.644809 (E_RNA) where: Base-Base interactions energy: -1384.088 where: short stacking energy: -578.694 Base-Backbone interact. energy: -2.783 local terms energy: -522.773765 where: bonds (distance) C4'-P energy: -96.104 bonds (distance) P-C4' energy: -97.932 flat angles C4'-P-C4' energy: -108.825 flat angles P-C4'-P energy: -73.384 tors. eta vs tors. theta energy: -146.529 Dist. restrs. and SS energy: 15.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1845.989440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.989440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.674648 (E_RNA) where: Base-Base interactions energy: -1358.713 where: short stacking energy: -560.112 Base-Backbone interact. energy: -1.514 local terms energy: -489.447545 where: bonds (distance) C4'-P energy: -66.555 bonds (distance) P-C4' energy: -98.209 flat angles C4'-P-C4' energy: -112.029 flat angles P-C4'-P energy: -66.778 tors. eta vs tors. theta energy: -145.877 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1785.622679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.622679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.892873 (E_RNA) where: Base-Base interactions energy: -1291.929 where: short stacking energy: -528.255 Base-Backbone interact. energy: -1.612 local terms energy: -501.351455 where: bonds (distance) C4'-P energy: -80.788 bonds (distance) P-C4' energy: -94.456 flat angles C4'-P-C4' energy: -117.547 flat angles P-C4'-P energy: -73.029 tors. eta vs tors. theta energy: -135.532 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1641.271119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.271119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.737426 (E_RNA) where: Base-Base interactions energy: -1195.990 where: short stacking energy: -476.627 Base-Backbone interact. energy: -1.465 local terms energy: -449.283145 where: bonds (distance) C4'-P energy: -87.545 bonds (distance) P-C4' energy: -89.715 flat angles C4'-P-C4' energy: -100.144 flat angles P-C4'-P energy: -52.957 tors. eta vs tors. theta energy: -118.922 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: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1452.678581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.678581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.503434 (E_RNA) where: Base-Base interactions energy: -1035.085 where: short stacking energy: -422.167 Base-Backbone interact. energy: 4.261 local terms energy: -430.679319 where: bonds (distance) C4'-P energy: -72.535 bonds (distance) P-C4' energy: -87.029 flat angles C4'-P-C4' energy: -98.096 flat angles P-C4'-P energy: -65.998 tors. eta vs tors. theta energy: -107.021 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2226.083568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.083568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.404549 (E_RNA) where: Base-Base interactions energy: -1611.541 where: short stacking energy: -675.632 Base-Backbone interact. energy: 0.496 local terms energy: -617.359517 where: bonds (distance) C4'-P energy: -104.749 bonds (distance) P-C4' energy: -106.788 flat angles C4'-P-C4' energy: -126.831 flat angles P-C4'-P energy: -96.823 tors. eta vs tors. theta energy: -182.170 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: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2129.045653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.045653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.466333 (E_RNA) where: Base-Base interactions energy: -1541.439 where: short stacking energy: -629.242 Base-Backbone interact. energy: -2.486 local terms energy: -589.540865 where: bonds (distance) C4'-P energy: -112.108 bonds (distance) P-C4' energy: -105.658 flat angles C4'-P-C4' energy: -131.020 flat angles P-C4'-P energy: -83.974 tors. eta vs tors. theta energy: -156.781 Dist. restrs. and SS energy: 4.421 (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: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2095.273921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.273921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.091294 (E_RNA) where: Base-Base interactions energy: -1503.982 where: short stacking energy: -634.260 Base-Backbone interact. energy: -1.965 local terms energy: -593.145081 where: bonds (distance) C4'-P energy: -107.864 bonds (distance) P-C4' energy: -110.562 flat angles C4'-P-C4' energy: -117.633 flat angles P-C4'-P energy: -84.018 tors. eta vs tors. theta energy: -173.068 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2015.447965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.447965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.340388 (E_RNA) where: Base-Base interactions energy: -1476.444 where: short stacking energy: -607.397 Base-Backbone interact. energy: -1.500 local terms energy: -541.396814 where: bonds (distance) C4'-P energy: -87.797 bonds (distance) P-C4' energy: -115.885 flat angles C4'-P-C4' energy: -116.915 flat angles P-C4'-P energy: -61.853 tors. eta vs tors. theta energy: -158.946 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2003.532991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.532991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.198826 (E_RNA) where: Base-Base interactions energy: -1437.373 where: short stacking energy: -600.239 Base-Backbone interact. energy: -0.275 local terms energy: -569.550772 where: bonds (distance) C4'-P energy: -107.848 bonds (distance) P-C4' energy: -103.387 flat angles C4'-P-C4' energy: -113.459 flat angles P-C4'-P energy: -83.758 tors. eta vs tors. theta energy: -161.099 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1925.210458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.210458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.915408 (E_RNA) where: Base-Base interactions energy: -1433.396 where: short stacking energy: -582.034 Base-Backbone interact. energy: 3.821 local terms energy: -505.340187 where: bonds (distance) C4'-P energy: -91.023 bonds (distance) P-C4' energy: -100.199 flat angles C4'-P-C4' energy: -108.315 flat angles P-C4'-P energy: -53.954 tors. eta vs tors. theta energy: -151.850 Dist. restrs. and SS energy: 9.705 (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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1848.886404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.886404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.562734 (E_RNA) where: Base-Base interactions energy: -1350.744 where: short stacking energy: -538.413 Base-Backbone interact. energy: -0.665 local terms energy: -502.153611 where: bonds (distance) C4'-P energy: -102.172 bonds (distance) P-C4' energy: -87.564 flat angles C4'-P-C4' energy: -101.890 flat angles P-C4'-P energy: -75.810 tors. eta vs tors. theta energy: -134.718 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1781.706480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.706480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.606134 (E_RNA) where: Base-Base interactions energy: -1305.064 where: short stacking energy: -525.559 Base-Backbone interact. energy: -2.790 local terms energy: -480.751893 where: bonds (distance) C4'-P energy: -82.308 bonds (distance) P-C4' energy: -88.385 flat angles C4'-P-C4' energy: -103.861 flat angles P-C4'-P energy: -68.815 tors. eta vs tors. theta energy: -137.382 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: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1645.098859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.098859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.069025 (E_RNA) where: Base-Base interactions energy: -1186.556 where: short stacking energy: -472.188 Base-Backbone interact. energy: 0.918 local terms energy: -467.430161 where: bonds (distance) C4'-P energy: -109.037 bonds (distance) P-C4' energy: -72.006 flat angles C4'-P-C4' energy: -114.105 flat angles P-C4'-P energy: -51.817 tors. eta vs tors. theta energy: -120.466 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1428.363619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.363619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.187643 (E_RNA) where: Base-Base interactions energy: -1020.113 where: short stacking energy: -424.518 Base-Backbone interact. energy: -2.608 local terms energy: -413.466698 where: bonds (distance) C4'-P energy: -78.968 bonds (distance) P-C4' energy: -88.093 flat angles C4'-P-C4' energy: -81.307 flat angles P-C4'-P energy: -61.867 tors. eta vs tors. theta energy: -103.232 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2228.744486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.744486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.346436 (E_RNA) where: Base-Base interactions energy: -1591.102 where: short stacking energy: -667.020 Base-Backbone interact. energy: -3.345 local terms energy: -637.899694 where: bonds (distance) C4'-P energy: -111.363 bonds (distance) P-C4' energy: -131.147 flat angles C4'-P-C4' energy: -116.852 flat angles P-C4'-P energy: -97.545 tors. eta vs tors. theta energy: -180.993 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2137.178038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.178038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.754245 (E_RNA) where: Base-Base interactions energy: -1534.175 where: short stacking energy: -643.503 Base-Backbone interact. energy: -2.175 local terms energy: -604.403686 where: bonds (distance) C4'-P energy: -102.482 bonds (distance) P-C4' energy: -114.871 flat angles C4'-P-C4' energy: -122.954 flat angles P-C4'-P energy: -88.130 tors. eta vs tors. theta energy: -175.966 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: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2101.544295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.544295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.694048 (E_RNA) where: Base-Base interactions energy: -1518.482 where: short stacking energy: -628.016 Base-Backbone interact. energy: -1.905 local terms energy: -585.307473 where: bonds (distance) C4'-P energy: -107.140 bonds (distance) P-C4' energy: -105.874 flat angles C4'-P-C4' energy: -120.915 flat angles P-C4'-P energy: -79.045 tors. eta vs tors. theta energy: -172.333 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2034.096989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.096989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.622405 (E_RNA) where: Base-Base interactions energy: -1461.323 where: short stacking energy: -624.403 Base-Backbone interact. energy: -3.224 local terms energy: -574.075312 where: bonds (distance) C4'-P energy: -110.860 bonds (distance) P-C4' energy: -101.050 flat angles C4'-P-C4' energy: -116.460 flat angles P-C4'-P energy: -86.591 tors. eta vs tors. theta energy: -159.114 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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1974.949892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.949892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.723788 (E_RNA) where: Base-Base interactions energy: -1429.756 where: short stacking energy: -600.773 Base-Backbone interact. energy: -3.355 local terms energy: -545.613144 where: bonds (distance) C4'-P energy: -98.018 bonds (distance) P-C4' energy: -92.801 flat angles C4'-P-C4' energy: -113.805 flat angles P-C4'-P energy: -80.748 tors. eta vs tors. theta energy: -160.241 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1923.549979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.549979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.776921 (E_RNA) where: Base-Base interactions energy: -1405.037 where: short stacking energy: -566.779 Base-Backbone interact. energy: -1.075 local terms energy: -530.665324 where: bonds (distance) C4'-P energy: -80.616 bonds (distance) P-C4' energy: -97.448 flat angles C4'-P-C4' energy: -112.834 flat angles P-C4'-P energy: -76.546 tors. eta vs tors. theta energy: -163.222 Dist. restrs. and SS energy: 13.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1865.464667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.464667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.778370 (E_RNA) where: Base-Base interactions energy: -1362.365 where: short stacking energy: -554.968 Base-Backbone interact. energy: -3.008 local terms energy: -508.405082 where: bonds (distance) C4'-P energy: -91.654 bonds (distance) P-C4' energy: -92.940 flat angles C4'-P-C4' energy: -122.420 flat angles P-C4'-P energy: -54.639 tors. eta vs tors. theta energy: -146.752 Dist. restrs. and SS energy: 8.314 (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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1756.397577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.397577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.023791 (E_RNA) where: Base-Base interactions energy: -1288.837 where: short stacking energy: -504.005 Base-Backbone interact. energy: 0.883 local terms energy: -477.069424 where: bonds (distance) C4'-P energy: -81.630 bonds (distance) P-C4' energy: -80.265 flat angles C4'-P-C4' energy: -114.110 flat angles P-C4'-P energy: -69.970 tors. eta vs tors. theta energy: -131.096 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1605.733576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.733576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.441593 (E_RNA) where: Base-Base interactions energy: -1166.466 where: short stacking energy: -467.389 Base-Backbone interact. energy: -1.038 local terms energy: -449.937658 where: bonds (distance) C4'-P energy: -74.309 bonds (distance) P-C4' energy: -96.126 flat angles C4'-P-C4' energy: -100.754 flat angles P-C4'-P energy: -71.327 tors. eta vs tors. theta energy: -107.421 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1471.332003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.332003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.538591 (E_RNA) where: Base-Base interactions energy: -1058.231 where: short stacking energy: -443.085 Base-Backbone interact. energy: 1.018 local terms energy: -428.325291 where: bonds (distance) C4'-P energy: -89.840 bonds (distance) P-C4' energy: -84.999 flat angles C4'-P-C4' energy: -103.593 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -103.489 Dist. restrs. and SS energy: 14.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2200.622071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.622071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.696220 (E_RNA) where: Base-Base interactions energy: -1591.826 where: short stacking energy: -661.172 Base-Backbone interact. energy: -1.616 local terms energy: -609.253374 where: bonds (distance) C4'-P energy: -113.417 bonds (distance) P-C4' energy: -109.935 flat angles C4'-P-C4' energy: -127.646 flat angles P-C4'-P energy: -83.201 tors. eta vs tors. theta energy: -175.055 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2137.985636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.985636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.228129 (E_RNA) where: Base-Base interactions energy: -1519.017 where: short stacking energy: -631.383 Base-Backbone interact. energy: -1.964 local terms energy: -618.247942 where: bonds (distance) C4'-P energy: -107.287 bonds (distance) P-C4' energy: -122.354 flat angles C4'-P-C4' energy: -135.188 flat angles P-C4'-P energy: -76.203 tors. eta vs tors. theta energy: -177.215 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2072.246403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.246403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.876341 (E_RNA) where: Base-Base interactions energy: -1475.533 where: short stacking energy: -619.166 Base-Backbone interact. energy: -2.405 local terms energy: -598.937869 where: bonds (distance) C4'-P energy: -114.710 bonds (distance) P-C4' energy: -107.648 flat angles C4'-P-C4' energy: -128.337 flat angles P-C4'-P energy: -82.627 tors. eta vs tors. theta energy: -165.615 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1987.678998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.678998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.499555 (E_RNA) where: Base-Base interactions energy: -1440.321 where: short stacking energy: -609.262 Base-Backbone interact. energy: -1.023 local terms energy: -554.155791 where: bonds (distance) C4'-P energy: -100.502 bonds (distance) P-C4' energy: -94.718 flat angles C4'-P-C4' energy: -116.856 flat angles P-C4'-P energy: -76.596 tors. eta vs tors. theta energy: -165.483 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1981.997706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.997706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.274842 (E_RNA) where: Base-Base interactions energy: -1433.034 where: short stacking energy: -583.954 Base-Backbone interact. energy: -1.484 local terms energy: -550.756447 where: bonds (distance) C4'-P energy: -90.322 bonds (distance) P-C4' energy: -111.664 flat angles C4'-P-C4' energy: -116.033 flat angles P-C4'-P energy: -77.153 tors. eta vs tors. theta energy: -155.584 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1923.651415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.651415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.016551 (E_RNA) where: Base-Base interactions energy: -1391.384 where: short stacking energy: -558.059 Base-Backbone interact. energy: -0.881 local terms energy: -539.751651 where: bonds (distance) C4'-P energy: -94.689 bonds (distance) P-C4' energy: -93.464 flat angles C4'-P-C4' energy: -126.625 flat angles P-C4'-P energy: -74.757 tors. eta vs tors. theta energy: -150.217 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1851.366263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.366263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.349086 (E_RNA) where: Base-Base interactions energy: -1375.753 where: short stacking energy: -550.724 Base-Backbone interact. energy: -1.672 local terms energy: -476.924225 where: bonds (distance) C4'-P energy: -85.307 bonds (distance) P-C4' energy: -84.354 flat angles C4'-P-C4' energy: -110.851 flat angles P-C4'-P energy: -67.227 tors. eta vs tors. theta energy: -129.185 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: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1754.406807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.406807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.125321 (E_RNA) where: Base-Base interactions energy: -1284.218 where: short stacking energy: -536.922 Base-Backbone interact. energy: -0.876 local terms energy: -478.031220 where: bonds (distance) C4'-P energy: -86.448 bonds (distance) P-C4' energy: -97.838 flat angles C4'-P-C4' energy: -99.468 flat angles P-C4'-P energy: -63.043 tors. eta vs tors. theta energy: -131.234 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: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1625.709334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.709334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.218808 (E_RNA) where: Base-Base interactions energy: -1179.691 where: short stacking energy: -479.563 Base-Backbone interact. energy: -1.111 local terms energy: -450.416966 where: bonds (distance) C4'-P energy: -82.853 bonds (distance) P-C4' energy: -100.117 flat angles C4'-P-C4' energy: -104.098 flat angles P-C4'-P energy: -51.837 tors. eta vs tors. theta energy: -111.512 Dist. restrs. and SS energy: 5.509 (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: 322 Temperature: 1.350000 Total energy: -1449.989699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.989699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.796431 (E_RNA) where: Base-Base interactions energy: -1023.235 where: short stacking energy: -424.774 Base-Backbone interact. energy: -1.308 local terms energy: -439.252741 where: bonds (distance) C4'-P energy: -94.518 bonds (distance) P-C4' energy: -93.067 flat angles C4'-P-C4' energy: -99.126 flat angles P-C4'-P energy: -57.954 tors. eta vs tors. theta energy: -94.587 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: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2254.580231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.580231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.145270 (E_RNA) where: Base-Base interactions energy: -1608.007 where: short stacking energy: -671.006 Base-Backbone interact. energy: -2.848 local terms energy: -648.290005 where: bonds (distance) C4'-P energy: -124.730 bonds (distance) P-C4' energy: -113.040 flat angles C4'-P-C4' energy: -130.425 flat angles P-C4'-P energy: -95.460 tors. eta vs tors. theta energy: -184.634 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2141.958963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.958963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.283394 (E_RNA) where: Base-Base interactions energy: -1539.552 where: short stacking energy: -652.873 Base-Backbone interact. energy: -1.967 local terms energy: -601.765148 where: bonds (distance) C4'-P energy: -107.499 bonds (distance) P-C4' energy: -101.037 flat angles C4'-P-C4' energy: -131.753 flat angles P-C4'-P energy: -86.117 tors. eta vs tors. theta energy: -175.360 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2073.795207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.795207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.536806 (E_RNA) where: Base-Base interactions energy: -1486.780 where: short stacking energy: -618.405 Base-Backbone interact. energy: -1.540 local terms energy: -590.217379 where: bonds (distance) C4'-P energy: -108.392 bonds (distance) P-C4' energy: -112.804 flat angles C4'-P-C4' energy: -119.583 flat angles P-C4'-P energy: -84.402 tors. eta vs tors. theta energy: -165.037 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2058.260771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.260771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.595928 (E_RNA) where: Base-Base interactions energy: -1489.809 where: short stacking energy: -573.054 Base-Backbone interact. energy: -2.685 local terms energy: -568.102295 where: bonds (distance) C4'-P energy: -99.665 bonds (distance) P-C4' energy: -108.601 flat angles C4'-P-C4' energy: -114.548 flat angles P-C4'-P energy: -81.369 tors. eta vs tors. theta energy: -163.919 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1952.622021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.622021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.098819 (E_RNA) where: Base-Base interactions energy: -1416.697 where: short stacking energy: -584.669 Base-Backbone interact. energy: -0.867 local terms energy: -539.534348 where: bonds (distance) C4'-P energy: -93.699 bonds (distance) P-C4' energy: -84.697 flat angles C4'-P-C4' energy: -128.394 flat angles P-C4'-P energy: -80.457 tors. eta vs tors. theta energy: -152.287 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1904.714126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.714126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.608195 (E_RNA) where: Base-Base interactions energy: -1386.368 where: short stacking energy: -560.171 Base-Backbone interact. energy: 4.310 local terms energy: -531.550681 where: bonds (distance) C4'-P energy: -110.793 bonds (distance) P-C4' energy: -87.836 flat angles C4'-P-C4' energy: -121.368 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -150.242 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1803.232911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.232911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.195856 (E_RNA) where: Base-Base interactions energy: -1283.134 where: short stacking energy: -544.009 Base-Backbone interact. energy: -1.449 local terms energy: -527.612703 where: bonds (distance) C4'-P energy: -107.253 bonds (distance) P-C4' energy: -98.198 flat angles C4'-P-C4' energy: -117.633 flat angles P-C4'-P energy: -75.357 tors. eta vs tors. theta energy: -129.172 Dist. restrs. and SS energy: 8.963 (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: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1805.201922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.201922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.346417 (E_RNA) where: Base-Base interactions energy: -1305.735 where: short stacking energy: -551.962 Base-Backbone interact. energy: 0.973 local terms energy: -515.584304 where: bonds (distance) C4'-P energy: -87.433 bonds (distance) P-C4' energy: -102.405 flat angles C4'-P-C4' energy: -104.603 flat angles P-C4'-P energy: -76.605 tors. eta vs tors. theta energy: -144.538 Dist. restrs. and SS energy: 15.144 (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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1629.356720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.356720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.980216 (E_RNA) where: Base-Base interactions energy: -1172.495 where: short stacking energy: -486.757 Base-Backbone interact. energy: -1.870 local terms energy: -459.615880 where: bonds (distance) C4'-P energy: -88.349 bonds (distance) P-C4' energy: -106.799 flat angles C4'-P-C4' energy: -87.993 flat angles P-C4'-P energy: -53.655 tors. eta vs tors. theta energy: -122.819 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1423.683737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.683737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.952502 (E_RNA) where: Base-Base interactions energy: -1052.845 where: short stacking energy: -452.453 Base-Backbone interact. energy: -4.018 local terms energy: -378.088640 where: bonds (distance) C4'-P energy: -70.710 bonds (distance) P-C4' energy: -70.931 flat angles C4'-P-C4' energy: -87.390 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -102.269 Dist. restrs. and SS energy: 11.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2222.527620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.527620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.906190 (E_RNA) where: Base-Base interactions energy: -1625.222 where: short stacking energy: -664.577 Base-Backbone interact. energy: -4.772 local terms energy: -596.911420 where: bonds (distance) C4'-P energy: -109.680 bonds (distance) P-C4' energy: -110.496 flat angles C4'-P-C4' energy: -110.603 flat angles P-C4'-P energy: -93.438 tors. eta vs tors. theta energy: -172.694 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: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2149.878471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.878471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.568179 (E_RNA) where: Base-Base interactions energy: -1528.995 where: short stacking energy: -627.688 Base-Backbone interact. energy: -0.955 local terms energy: -621.618046 where: bonds (distance) C4'-P energy: -123.541 bonds (distance) P-C4' energy: -111.300 flat angles C4'-P-C4' energy: -135.053 flat angles P-C4'-P energy: -82.405 tors. eta vs tors. theta energy: -169.319 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2074.409852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.409852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.446459 (E_RNA) where: Base-Base interactions energy: -1482.515 where: short stacking energy: -617.957 Base-Backbone interact. energy: -3.871 local terms energy: -596.060607 where: bonds (distance) C4'-P energy: -105.880 bonds (distance) P-C4' energy: -110.914 flat angles C4'-P-C4' energy: -127.311 flat angles P-C4'-P energy: -76.188 tors. eta vs tors. theta energy: -175.768 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2069.491080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.491080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.474589 (E_RNA) where: Base-Base interactions energy: -1499.844 where: short stacking energy: -615.187 Base-Backbone interact. energy: -0.230 local terms energy: -572.400832 where: bonds (distance) C4'-P energy: -95.028 bonds (distance) P-C4' energy: -98.241 flat angles C4'-P-C4' energy: -127.578 flat angles P-C4'-P energy: -76.297 tors. eta vs tors. theta energy: -175.257 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1980.347319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.347319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.607561 (E_RNA) where: Base-Base interactions energy: -1430.358 where: short stacking energy: -601.457 Base-Backbone interact. energy: -4.391 local terms energy: -550.857983 where: bonds (distance) C4'-P energy: -90.355 bonds (distance) P-C4' energy: -112.410 flat angles C4'-P-C4' energy: -117.347 flat angles P-C4'-P energy: -71.052 tors. eta vs tors. theta energy: -159.694 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1904.572723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.572723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.793971 (E_RNA) where: Base-Base interactions energy: -1382.982 where: short stacking energy: -568.549 Base-Backbone interact. energy: 4.669 local terms energy: -538.480822 where: bonds (distance) C4'-P energy: -99.553 bonds (distance) P-C4' energy: -102.015 flat angles C4'-P-C4' energy: -119.060 flat angles P-C4'-P energy: -71.747 tors. eta vs tors. theta energy: -146.106 Dist. restrs. and SS energy: 12.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1810.072328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.072328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.729367 (E_RNA) where: Base-Base interactions energy: -1318.910 where: short stacking energy: -530.249 Base-Backbone interact. energy: -1.517 local terms energy: -496.302309 where: bonds (distance) C4'-P energy: -84.246 bonds (distance) P-C4' energy: -84.210 flat angles C4'-P-C4' energy: -113.469 flat angles P-C4'-P energy: -79.738 tors. eta vs tors. theta energy: -134.640 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1767.104283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.104283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.719331 (E_RNA) where: Base-Base interactions energy: -1283.529 where: short stacking energy: -529.099 Base-Backbone interact. energy: -1.252 local terms energy: -487.938357 where: bonds (distance) C4'-P energy: -90.454 bonds (distance) P-C4' energy: -80.937 flat angles C4'-P-C4' energy: -105.416 flat angles P-C4'-P energy: -76.028 tors. eta vs tors. theta energy: -135.104 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: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1624.734366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.734366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.469304 (E_RNA) where: Base-Base interactions energy: -1186.294 where: short stacking energy: -472.849 Base-Backbone interact. energy: -0.240 local terms energy: -445.934705 where: bonds (distance) C4'-P energy: -81.258 bonds (distance) P-C4' energy: -91.407 flat angles C4'-P-C4' energy: -99.937 flat angles P-C4'-P energy: -62.653 tors. eta vs tors. theta energy: -110.680 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1443.798783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.798783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.009897 (E_RNA) where: Base-Base interactions energy: -1036.045 where: short stacking energy: -449.144 Base-Backbone interact. energy: -0.350 local terms energy: -414.614527 where: bonds (distance) C4'-P energy: -74.383 bonds (distance) P-C4' energy: -93.434 flat angles C4'-P-C4' energy: -98.186 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -98.744 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: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2228.752102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.752102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.315203 (E_RNA) where: Base-Base interactions energy: -1600.255 where: short stacking energy: -657.763 Base-Backbone interact. energy: -0.836 local terms energy: -630.224593 where: bonds (distance) C4'-P energy: -108.660 bonds (distance) P-C4' energy: -114.684 flat angles C4'-P-C4' energy: -135.385 flat angles P-C4'-P energy: -88.811 tors. eta vs tors. theta energy: -182.684 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2151.608984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.608984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.707973 (E_RNA) where: Base-Base interactions energy: -1529.186 where: short stacking energy: -647.190 Base-Backbone interact. energy: -2.790 local terms energy: -621.732026 where: bonds (distance) C4'-P energy: -113.282 bonds (distance) P-C4' energy: -115.179 flat angles C4'-P-C4' energy: -124.515 flat angles P-C4'-P energy: -95.520 tors. eta vs tors. theta energy: -173.236 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2076.844624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.844624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.651436 (E_RNA) where: Base-Base interactions energy: -1473.373 where: short stacking energy: -644.120 Base-Backbone interact. energy: -1.069 local terms energy: -608.209758 where: bonds (distance) C4'-P energy: -98.628 bonds (distance) P-C4' energy: -111.428 flat angles C4'-P-C4' energy: -129.136 flat angles P-C4'-P energy: -88.349 tors. eta vs tors. theta energy: -180.668 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2059.245601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.245601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.303380 (E_RNA) where: Base-Base interactions energy: -1491.580 where: short stacking energy: -627.061 Base-Backbone interact. energy: -0.239 local terms energy: -569.484908 where: bonds (distance) C4'-P energy: -108.812 bonds (distance) P-C4' energy: -97.589 flat angles C4'-P-C4' energy: -110.104 flat angles P-C4'-P energy: -85.136 tors. eta vs tors. theta energy: -167.844 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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1985.650138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.650138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.020782 (E_RNA) where: Base-Base interactions energy: -1429.892 where: short stacking energy: -592.185 Base-Backbone interact. energy: -2.472 local terms energy: -556.656845 where: bonds (distance) C4'-P energy: -108.343 bonds (distance) P-C4' energy: -96.255 flat angles C4'-P-C4' energy: -118.589 flat angles P-C4'-P energy: -75.928 tors. eta vs tors. theta energy: -157.542 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: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1916.353566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.353566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.400683 (E_RNA) where: Base-Base interactions energy: -1408.487 where: short stacking energy: -572.757 Base-Backbone interact. energy: -0.186 local terms energy: -518.727754 where: bonds (distance) C4'-P energy: -90.674 bonds (distance) P-C4' energy: -92.999 flat angles C4'-P-C4' energy: -102.878 flat angles P-C4'-P energy: -72.207 tors. eta vs tors. theta energy: -159.970 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: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1836.355031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.355031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.843711 (E_RNA) where: Base-Base interactions energy: -1335.768 where: short stacking energy: -513.984 Base-Backbone interact. energy: -2.158 local terms energy: -503.917360 where: bonds (distance) C4'-P energy: -90.370 bonds (distance) P-C4' energy: -98.936 flat angles C4'-P-C4' energy: -115.392 flat angles P-C4'-P energy: -67.061 tors. eta vs tors. theta energy: -132.158 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1761.938894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.938894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.075288 (E_RNA) where: Base-Base interactions energy: -1263.589 where: short stacking energy: -514.754 Base-Backbone interact. energy: -0.834 local terms energy: -503.652103 where: bonds (distance) C4'-P energy: -103.958 bonds (distance) P-C4' energy: -82.164 flat angles C4'-P-C4' energy: -112.546 flat angles P-C4'-P energy: -75.955 tors. eta vs tors. theta energy: -129.029 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1624.573050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.573050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.603864 (E_RNA) where: Base-Base interactions energy: -1189.089 where: short stacking energy: -464.851 Base-Backbone interact. energy: 1.226 local terms energy: -445.740701 where: bonds (distance) C4'-P energy: -86.589 bonds (distance) P-C4' energy: -72.879 flat angles C4'-P-C4' energy: -96.658 flat angles P-C4'-P energy: -63.360 tors. eta vs tors. theta energy: -126.255 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: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1428.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.152733 (E_RNA) where: Base-Base interactions energy: -1009.762 where: short stacking energy: -419.269 Base-Backbone interact. energy: -0.535 local terms energy: -428.855443 where: bonds (distance) C4'-P energy: -86.493 bonds (distance) P-C4' energy: -93.315 flat angles C4'-P-C4' energy: -100.792 flat angles P-C4'-P energy: -53.640 tors. eta vs tors. theta energy: -94.614 Dist. restrs. and SS energy: 10.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2208.569722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.569722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.093291 (E_RNA) where: Base-Base interactions energy: -1598.390 where: short stacking energy: -685.289 Base-Backbone interact. energy: 0.914 local terms energy: -613.618055 where: bonds (distance) C4'-P energy: -96.268 bonds (distance) P-C4' energy: -113.516 flat angles C4'-P-C4' energy: -136.910 flat angles P-C4'-P energy: -88.744 tors. eta vs tors. theta energy: -178.181 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2162.172790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.172790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.810894 (E_RNA) where: Base-Base interactions energy: -1570.127 where: short stacking energy: -660.840 Base-Backbone interact. energy: -0.742 local terms energy: -592.941644 where: bonds (distance) C4'-P energy: -103.749 bonds (distance) P-C4' energy: -104.510 flat angles C4'-P-C4' energy: -121.174 flat angles P-C4'-P energy: -88.352 tors. eta vs tors. theta energy: -175.156 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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2115.126894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.126894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.277556 (E_RNA) where: Base-Base interactions energy: -1533.773 where: short stacking energy: -634.381 Base-Backbone interact. energy: -1.562 local terms energy: -582.942046 where: bonds (distance) C4'-P energy: -97.988 bonds (distance) P-C4' energy: -112.359 flat angles C4'-P-C4' energy: -117.523 flat angles P-C4'-P energy: -89.364 tors. eta vs tors. theta energy: -165.708 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2066.397135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.397135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.816051 (E_RNA) where: Base-Base interactions energy: -1455.459 where: short stacking energy: -615.710 Base-Backbone interact. energy: -2.713 local terms energy: -610.643501 where: bonds (distance) C4'-P energy: -90.509 bonds (distance) P-C4' energy: -114.206 flat angles C4'-P-C4' energy: -132.839 flat angles P-C4'-P energy: -91.620 tors. eta vs tors. theta energy: -181.469 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: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1989.168145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.168145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.084398 (E_RNA) where: Base-Base interactions energy: -1463.667 where: short stacking energy: -610.805 Base-Backbone interact. energy: 0.828 local terms energy: -532.244962 where: bonds (distance) C4'-P energy: -81.902 bonds (distance) P-C4' energy: -94.141 flat angles C4'-P-C4' energy: -120.208 flat angles P-C4'-P energy: -80.237 tors. eta vs tors. theta energy: -155.758 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1874.116575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.116575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.707572 (E_RNA) where: Base-Base interactions energy: -1364.016 where: short stacking energy: -542.291 Base-Backbone interact. energy: -2.083 local terms energy: -513.608414 where: bonds (distance) C4'-P energy: -79.709 bonds (distance) P-C4' energy: -103.809 flat angles C4'-P-C4' energy: -116.286 flat angles P-C4'-P energy: -74.974 tors. eta vs tors. theta energy: -138.831 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: 326 Temperature: 1.200000 Total energy: -1811.686891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.686891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.922588 (E_RNA) where: Base-Base interactions energy: -1323.803 where: short stacking energy: -532.240 Base-Backbone interact. energy: -0.318 local terms energy: -495.801342 where: bonds (distance) C4'-P energy: -93.592 bonds (distance) P-C4' energy: -85.871 flat angles C4'-P-C4' energy: -113.581 flat angles P-C4'-P energy: -76.547 tors. eta vs tors. theta energy: -126.210 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1807.930163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.930163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.584802 (E_RNA) where: Base-Base interactions energy: -1326.727 where: short stacking energy: -533.789 Base-Backbone interact. energy: -3.178 local terms energy: -482.679682 where: bonds (distance) C4'-P energy: -90.703 bonds (distance) P-C4' energy: -80.740 flat angles C4'-P-C4' energy: -111.617 flat angles P-C4'-P energy: -62.290 tors. eta vs tors. theta energy: -137.330 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: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1609.505426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.505426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.166406 (E_RNA) where: Base-Base interactions energy: -1164.513 where: short stacking energy: -463.752 Base-Backbone interact. energy: -2.339 local terms energy: -449.314499 where: bonds (distance) C4'-P energy: -66.549 bonds (distance) P-C4' energy: -93.497 flat angles C4'-P-C4' energy: -116.884 flat angles P-C4'-P energy: -67.583 tors. eta vs tors. theta energy: -104.802 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1449.199840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.199840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.864398 (E_RNA) where: Base-Base interactions energy: -1020.447 where: short stacking energy: -412.995 Base-Backbone interact. energy: -3.051 local terms energy: -438.366469 where: bonds (distance) C4'-P energy: -88.289 bonds (distance) P-C4' energy: -84.635 flat angles C4'-P-C4' energy: -88.087 flat angles P-C4'-P energy: -64.779 tors. eta vs tors. theta energy: -112.576 Dist. restrs. and SS energy: 12.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2242.454341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.454341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.496993 (E_RNA) where: Base-Base interactions energy: -1609.375 where: short stacking energy: -685.835 Base-Backbone interact. energy: -1.513 local terms energy: -637.609655 where: bonds (distance) C4'-P energy: -117.169 bonds (distance) P-C4' energy: -112.383 flat angles C4'-P-C4' energy: -127.869 flat angles P-C4'-P energy: -95.554 tors. eta vs tors. theta energy: -184.635 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2163.915494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.915494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.772895 (E_RNA) where: Base-Base interactions energy: -1546.221 where: short stacking energy: -629.797 Base-Backbone interact. energy: -1.235 local terms energy: -617.317830 where: bonds (distance) C4'-P energy: -116.354 bonds (distance) P-C4' energy: -104.966 flat angles C4'-P-C4' energy: -138.386 flat angles P-C4'-P energy: -81.148 tors. eta vs tors. theta energy: -176.465 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2078.331496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.331496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.275534 (E_RNA) where: Base-Base interactions energy: -1520.008 where: short stacking energy: -618.153 Base-Backbone interact. energy: 0.318 local terms energy: -561.585027 where: bonds (distance) C4'-P energy: -102.663 bonds (distance) P-C4' energy: -104.306 flat angles C4'-P-C4' energy: -113.676 flat angles P-C4'-P energy: -78.738 tors. eta vs tors. theta energy: -162.203 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2020.749292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.749292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.866731 (E_RNA) where: Base-Base interactions energy: -1432.425 where: short stacking energy: -616.292 Base-Backbone interact. energy: -2.303 local terms energy: -592.138951 where: bonds (distance) C4'-P energy: -103.772 bonds (distance) P-C4' energy: -108.957 flat angles C4'-P-C4' energy: -126.195 flat angles P-C4'-P energy: -73.099 tors. eta vs tors. theta energy: -180.116 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1936.339094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.339094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.304485 (E_RNA) where: Base-Base interactions energy: -1408.253 where: short stacking energy: -557.960 Base-Backbone interact. energy: 1.036 local terms energy: -538.087479 where: bonds (distance) C4'-P energy: -112.586 bonds (distance) P-C4' energy: -87.307 flat angles C4'-P-C4' energy: -124.969 flat angles P-C4'-P energy: -72.728 tors. eta vs tors. theta energy: -140.498 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: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1851.678980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.678980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.606394 (E_RNA) where: Base-Base interactions energy: -1315.293 where: short stacking energy: -538.097 Base-Backbone interact. energy: -3.153 local terms energy: -541.160387 where: bonds (distance) C4'-P energy: -98.657 bonds (distance) P-C4' energy: -102.036 flat angles C4'-P-C4' energy: -117.721 flat angles P-C4'-P energy: -81.210 tors. eta vs tors. theta energy: -141.535 Dist. restrs. and SS energy: 7.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1838.292155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.292155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.635336 (E_RNA) where: Base-Base interactions energy: -1336.655 where: short stacking energy: -561.809 Base-Backbone interact. energy: -1.343 local terms energy: -504.636941 where: bonds (distance) C4'-P energy: -91.271 bonds (distance) P-C4' energy: -76.122 flat angles C4'-P-C4' energy: -119.162 flat angles P-C4'-P energy: -72.908 tors. eta vs tors. theta energy: -145.174 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1811.273853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.273853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.928473 (E_RNA) where: Base-Base interactions energy: -1327.987 where: short stacking energy: -517.942 Base-Backbone interact. energy: -3.142 local terms energy: -485.799496 where: bonds (distance) C4'-P energy: -95.539 bonds (distance) P-C4' energy: -90.281 flat angles C4'-P-C4' energy: -103.908 flat angles P-C4'-P energy: -65.672 tors. eta vs tors. theta energy: -130.401 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: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1608.196746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.196746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.410771 (E_RNA) where: Base-Base interactions energy: -1150.299 where: short stacking energy: -488.627 Base-Backbone interact. energy: 2.288 local terms energy: -465.399336 where: bonds (distance) C4'-P energy: -85.941 bonds (distance) P-C4' energy: -90.972 flat angles C4'-P-C4' energy: -93.282 flat angles P-C4'-P energy: -75.670 tors. eta vs tors. theta energy: -119.535 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1468.066592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.066592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.737995 (E_RNA) where: Base-Base interactions energy: -1060.422 where: short stacking energy: -435.942 Base-Backbone interact. energy: 1.186 local terms energy: -423.501618 where: bonds (distance) C4'-P energy: -75.284 bonds (distance) P-C4' energy: -85.601 flat angles C4'-P-C4' energy: -97.939 flat angles P-C4'-P energy: -70.640 tors. eta vs tors. theta energy: -94.038 Dist. restrs. and SS energy: 14.671 (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: 328 Temperature: 0.900000 Total energy: -2236.287616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.287616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.709573 (E_RNA) where: Base-Base interactions energy: -1598.712 where: short stacking energy: -681.560 Base-Backbone interact. energy: -1.672 local terms energy: -641.326025 where: bonds (distance) C4'-P energy: -111.905 bonds (distance) P-C4' energy: -120.541 flat angles C4'-P-C4' energy: -129.590 flat angles P-C4'-P energy: -91.227 tors. eta vs tors. theta energy: -188.063 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2144.989892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.989892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.569902 (E_RNA) where: Base-Base interactions energy: -1531.751 where: short stacking energy: -625.395 Base-Backbone interact. energy: -1.392 local terms energy: -613.426818 where: bonds (distance) C4'-P energy: -108.399 bonds (distance) P-C4' energy: -116.749 flat angles C4'-P-C4' energy: -124.832 flat angles P-C4'-P energy: -91.660 tors. eta vs tors. theta energy: -171.786 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2065.152719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.152719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.445404 (E_RNA) where: Base-Base interactions energy: -1500.075 where: short stacking energy: -631.194 Base-Backbone interact. energy: -0.848 local terms energy: -566.521924 where: bonds (distance) C4'-P energy: -111.215 bonds (distance) P-C4' energy: -96.214 flat angles C4'-P-C4' energy: -117.998 flat angles P-C4'-P energy: -69.784 tors. eta vs tors. theta energy: -171.311 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2012.220335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.220335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.377743 (E_RNA) where: Base-Base interactions energy: -1463.203 where: short stacking energy: -602.926 Base-Backbone interact. energy: -1.116 local terms energy: -552.058246 where: bonds (distance) C4'-P energy: -91.678 bonds (distance) P-C4' energy: -109.771 flat angles C4'-P-C4' energy: -112.330 flat angles P-C4'-P energy: -79.795 tors. eta vs tors. theta energy: -158.484 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: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1985.248617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.248617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.937429 (E_RNA) where: Base-Base interactions energy: -1436.040 where: short stacking energy: -585.330 Base-Backbone interact. energy: 0.222 local terms energy: -559.120068 where: bonds (distance) C4'-P energy: -95.178 bonds (distance) P-C4' energy: -108.206 flat angles C4'-P-C4' energy: -121.564 flat angles P-C4'-P energy: -84.140 tors. eta vs tors. theta energy: -150.032 Dist. restrs. and SS energy: 9.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1862.873146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.873146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.642459 (E_RNA) where: Base-Base interactions energy: -1365.615 where: short stacking energy: -566.651 Base-Backbone interact. energy: -2.095 local terms energy: -500.932368 where: bonds (distance) C4'-P energy: -73.743 bonds (distance) P-C4' energy: -93.751 flat angles C4'-P-C4' energy: -126.594 flat angles P-C4'-P energy: -66.791 tors. eta vs tors. theta energy: -140.054 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1846.977627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.977627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.494438 (E_RNA) where: Base-Base interactions energy: -1312.748 where: short stacking energy: -550.047 Base-Backbone interact. energy: -2.974 local terms energy: -535.772340 where: bonds (distance) C4'-P energy: -88.970 bonds (distance) P-C4' energy: -91.302 flat angles C4'-P-C4' energy: -122.016 flat angles P-C4'-P energy: -71.782 tors. eta vs tors. theta energy: -161.702 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1794.308586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.308586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.161294 (E_RNA) where: Base-Base interactions energy: -1299.149 where: short stacking energy: -528.022 Base-Backbone interact. energy: -1.647 local terms energy: -499.365979 where: bonds (distance) C4'-P energy: -78.216 bonds (distance) P-C4' energy: -105.134 flat angles C4'-P-C4' energy: -110.069 flat angles P-C4'-P energy: -70.298 tors. eta vs tors. theta energy: -135.649 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: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1646.672174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.672174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.142134 (E_RNA) where: Base-Base interactions energy: -1180.692 where: short stacking energy: -489.197 Base-Backbone interact. energy: 1.682 local terms energy: -472.132504 where: bonds (distance) C4'-P energy: -79.185 bonds (distance) P-C4' energy: -101.680 flat angles C4'-P-C4' energy: -108.597 flat angles P-C4'-P energy: -72.442 tors. eta vs tors. theta energy: -110.229 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1462.798330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.798330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.934999 (E_RNA) where: Base-Base interactions energy: -1059.555 where: short stacking energy: -425.942 Base-Backbone interact. energy: -1.853 local terms energy: -408.527147 where: bonds (distance) C4'-P energy: -84.706 bonds (distance) P-C4' energy: -66.001 flat angles C4'-P-C4' energy: -100.362 flat angles P-C4'-P energy: -66.484 tors. eta vs tors. theta energy: -90.974 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2218.232053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.232053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.202511 (E_RNA) where: Base-Base interactions energy: -1617.448 where: short stacking energy: -681.303 Base-Backbone interact. energy: -2.932 local terms energy: -602.822902 where: bonds (distance) C4'-P energy: -97.416 bonds (distance) P-C4' energy: -116.978 flat angles C4'-P-C4' energy: -120.199 flat angles P-C4'-P energy: -89.320 tors. eta vs tors. theta energy: -178.909 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2142.091245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.091245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.550001 (E_RNA) where: Base-Base interactions energy: -1523.777 where: short stacking energy: -638.031 Base-Backbone interact. energy: -3.861 local terms energy: -615.911742 where: bonds (distance) C4'-P energy: -115.807 bonds (distance) P-C4' energy: -113.360 flat angles C4'-P-C4' energy: -130.407 flat angles P-C4'-P energy: -91.507 tors. eta vs tors. theta energy: -164.831 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2073.346767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.346767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.761098 (E_RNA) where: Base-Base interactions energy: -1468.186 where: short stacking energy: -606.200 Base-Backbone interact. energy: 3.143 local terms energy: -611.717955 where: bonds (distance) C4'-P energy: -116.936 bonds (distance) P-C4' energy: -110.299 flat angles C4'-P-C4' energy: -127.785 flat angles P-C4'-P energy: -86.775 tors. eta vs tors. theta energy: -169.923 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2011.794455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.794455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.824755 (E_RNA) where: Base-Base interactions energy: -1450.706 where: short stacking energy: -596.960 Base-Backbone interact. energy: -1.587 local terms energy: -564.531694 where: bonds (distance) C4'-P energy: -88.712 bonds (distance) P-C4' energy: -103.044 flat angles C4'-P-C4' energy: -123.129 flat angles P-C4'-P energy: -80.201 tors. eta vs tors. theta energy: -169.447 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: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1980.961268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.961268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.922332 (E_RNA) where: Base-Base interactions energy: -1433.618 where: short stacking energy: -579.575 Base-Backbone interact. energy: -4.754 local terms energy: -554.550887 where: bonds (distance) C4'-P energy: -96.628 bonds (distance) P-C4' energy: -91.099 flat angles C4'-P-C4' energy: -123.069 flat angles P-C4'-P energy: -84.906 tors. eta vs tors. theta energy: -158.849 Dist. restrs. and SS energy: 11.961 (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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1852.307638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.307638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.178908 (E_RNA) where: Base-Base interactions energy: -1336.559 where: short stacking energy: -543.658 Base-Backbone interact. energy: -2.682 local terms energy: -521.938077 where: bonds (distance) C4'-P energy: -102.612 bonds (distance) P-C4' energy: -89.363 flat angles C4'-P-C4' energy: -116.870 flat angles P-C4'-P energy: -57.556 tors. eta vs tors. theta energy: -155.538 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1770.321073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.321073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.919014 (E_RNA) where: Base-Base interactions energy: -1287.253 where: short stacking energy: -531.045 Base-Backbone interact. energy: -2.456 local terms energy: -490.210816 where: bonds (distance) C4'-P energy: -85.097 bonds (distance) P-C4' energy: -82.987 flat angles C4'-P-C4' energy: -110.413 flat angles P-C4'-P energy: -79.967 tors. eta vs tors. theta energy: -131.748 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1785.236168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.236168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.013640 (E_RNA) where: Base-Base interactions energy: -1280.296 where: short stacking energy: -535.061 Base-Backbone interact. energy: -1.225 local terms energy: -507.492516 where: bonds (distance) C4'-P energy: -100.060 bonds (distance) P-C4' energy: -85.727 flat angles C4'-P-C4' energy: -112.809 flat angles P-C4'-P energy: -70.259 tors. eta vs tors. theta energy: -138.638 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1607.188035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.188035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.834107 (E_RNA) where: Base-Base interactions energy: -1168.161 where: short stacking energy: -478.690 Base-Backbone interact. energy: -1.718 local terms energy: -446.955671 where: bonds (distance) C4'-P energy: -79.562 bonds (distance) P-C4' energy: -95.909 flat angles C4'-P-C4' energy: -102.490 flat angles P-C4'-P energy: -62.528 tors. eta vs tors. theta energy: -106.466 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1460.731133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.731133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.553591 (E_RNA) where: Base-Base interactions energy: -1066.937 where: short stacking energy: -435.109 Base-Backbone interact. energy: 0.595 local terms energy: -406.211685 where: bonds (distance) C4'-P energy: -82.099 bonds (distance) P-C4' energy: -87.541 flat angles C4'-P-C4' energy: -93.998 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -98.681 Dist. restrs. and SS energy: 11.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2213.714535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.714535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.519452 (E_RNA) where: Base-Base interactions energy: -1589.940 where: short stacking energy: -647.279 Base-Backbone interact. energy: -5.194 local terms energy: -622.385642 where: bonds (distance) C4'-P energy: -110.745 bonds (distance) P-C4' energy: -111.457 flat angles C4'-P-C4' energy: -130.033 flat angles P-C4'-P energy: -93.154 tors. eta vs tors. theta energy: -176.996 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: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2149.629025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.629025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.052678 (E_RNA) where: Base-Base interactions energy: -1544.064 where: short stacking energy: -647.147 Base-Backbone interact. energy: 1.004 local terms energy: -608.992063 where: bonds (distance) C4'-P energy: -110.760 bonds (distance) P-C4' energy: -106.702 flat angles C4'-P-C4' energy: -129.055 flat angles P-C4'-P energy: -90.860 tors. eta vs tors. theta energy: -171.614 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2066.355668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.355668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.755885 (E_RNA) where: Base-Base interactions energy: -1482.874 where: short stacking energy: -624.155 Base-Backbone interact. energy: -2.418 local terms energy: -586.464444 where: bonds (distance) C4'-P energy: -109.331 bonds (distance) P-C4' energy: -109.086 flat angles C4'-P-C4' energy: -126.007 flat angles P-C4'-P energy: -80.007 tors. eta vs tors. theta energy: -162.033 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2024.022021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.022021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.702924 (E_RNA) where: Base-Base interactions energy: -1450.495 where: short stacking energy: -607.027 Base-Backbone interact. energy: 7.319 local terms energy: -582.526282 where: bonds (distance) C4'-P energy: -108.918 bonds (distance) P-C4' energy: -104.948 flat angles C4'-P-C4' energy: -129.946 flat angles P-C4'-P energy: -81.293 tors. eta vs tors. theta energy: -157.422 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1992.530527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.530527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.898409 (E_RNA) where: Base-Base interactions energy: -1467.219 where: short stacking energy: -603.712 Base-Backbone interact. energy: 0.883 local terms energy: -532.562608 where: bonds (distance) C4'-P energy: -95.512 bonds (distance) P-C4' energy: -91.059 flat angles C4'-P-C4' energy: -109.479 flat angles P-C4'-P energy: -77.930 tors. eta vs tors. theta energy: -158.583 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1893.081921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.081921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.732454 (E_RNA) where: Base-Base interactions energy: -1381.713 where: short stacking energy: -561.620 Base-Backbone interact. energy: -1.453 local terms energy: -515.566430 where: bonds (distance) C4'-P energy: -90.968 bonds (distance) P-C4' energy: -100.215 flat angles C4'-P-C4' energy: -108.647 flat angles P-C4'-P energy: -68.983 tors. eta vs tors. theta energy: -146.754 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1756.456290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.456290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.068462 (E_RNA) where: Base-Base interactions energy: -1258.271 where: short stacking energy: -515.643 Base-Backbone interact. energy: 2.864 local terms energy: -511.662293 where: bonds (distance) C4'-P energy: -96.685 bonds (distance) P-C4' energy: -92.645 flat angles C4'-P-C4' energy: -111.416 flat angles P-C4'-P energy: -75.387 tors. eta vs tors. theta energy: -135.529 Dist. restrs. and SS energy: 10.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1776.692242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.692242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.545488 (E_RNA) where: Base-Base interactions energy: -1285.188 where: short stacking energy: -523.177 Base-Backbone interact. energy: 0.427 local terms energy: -501.784468 where: bonds (distance) C4'-P energy: -87.285 bonds (distance) P-C4' energy: -93.431 flat angles C4'-P-C4' energy: -104.723 flat angles P-C4'-P energy: -71.634 tors. eta vs tors. theta energy: -144.712 Dist. restrs. and SS energy: 9.853 (S_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: -1616.147402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.147402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.574799 (E_RNA) where: Base-Base interactions energy: -1170.969 where: short stacking energy: -461.832 Base-Backbone interact. energy: -1.304 local terms energy: -449.301921 where: bonds (distance) C4'-P energy: -82.596 bonds (distance) P-C4' energy: -87.228 flat angles C4'-P-C4' energy: -110.503 flat angles P-C4'-P energy: -55.521 tors. eta vs tors. theta energy: -113.454 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1456.186697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.186697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.108654 (E_RNA) where: Base-Base interactions energy: -1063.174 where: short stacking energy: -432.053 Base-Backbone interact. energy: -2.657 local terms energy: -401.277623 where: bonds (distance) C4'-P energy: -88.511 bonds (distance) P-C4' energy: -71.820 flat angles C4'-P-C4' energy: -99.584 flat angles P-C4'-P energy: -49.418 tors. eta vs tors. theta energy: -91.945 Dist. restrs. and SS energy: 10.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2222.013381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.013381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.626527 (E_RNA) where: Base-Base interactions energy: -1594.356 where: short stacking energy: -665.619 Base-Backbone interact. energy: -2.358 local terms energy: -628.913403 where: bonds (distance) C4'-P energy: -105.892 bonds (distance) P-C4' energy: -112.144 flat angles C4'-P-C4' energy: -138.068 flat angles P-C4'-P energy: -91.900 tors. eta vs tors. theta energy: -180.910 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2154.231970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.231970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.865714 (E_RNA) where: Base-Base interactions energy: -1544.188 where: short stacking energy: -649.506 Base-Backbone interact. energy: -1.439 local terms energy: -610.239472 where: bonds (distance) C4'-P energy: -101.532 bonds (distance) P-C4' energy: -110.578 flat angles C4'-P-C4' energy: -122.917 flat angles P-C4'-P energy: -95.463 tors. eta vs tors. theta energy: -179.749 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2041.659340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.659340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.248881 (E_RNA) where: Base-Base interactions energy: -1454.808 where: short stacking energy: -606.275 Base-Backbone interact. energy: -0.703 local terms energy: -589.738646 where: bonds (distance) C4'-P energy: -104.684 bonds (distance) P-C4' energy: -110.202 flat angles C4'-P-C4' energy: -129.379 flat angles P-C4'-P energy: -85.271 tors. eta vs tors. theta energy: -160.202 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2013.667762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.667762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.938585 (E_RNA) where: Base-Base interactions energy: -1485.313 where: short stacking energy: -613.333 Base-Backbone interact. energy: -1.475 local terms energy: -529.150122 where: bonds (distance) C4'-P energy: -70.955 bonds (distance) P-C4' energy: -116.979 flat angles C4'-P-C4' energy: -125.534 flat angles P-C4'-P energy: -55.143 tors. eta vs tors. theta energy: -160.539 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: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1972.762402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.762402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.994232 (E_RNA) where: Base-Base interactions energy: -1440.798 where: short stacking energy: -573.993 Base-Backbone interact. energy: -1.051 local terms energy: -542.144988 where: bonds (distance) C4'-P energy: -90.314 bonds (distance) P-C4' energy: -112.998 flat angles C4'-P-C4' energy: -117.877 flat angles P-C4'-P energy: -71.896 tors. eta vs tors. theta energy: -149.060 Dist. restrs. and SS energy: 11.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1899.469039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.469039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.790716 (E_RNA) where: Base-Base interactions energy: -1381.786 where: short stacking energy: -568.890 Base-Backbone interact. energy: -2.767 local terms energy: -518.237405 where: bonds (distance) C4'-P energy: -91.266 bonds (distance) P-C4' energy: -99.444 flat angles C4'-P-C4' energy: -98.865 flat angles P-C4'-P energy: -74.707 tors. eta vs tors. theta energy: -153.956 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: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1806.897222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.897222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.837233 (E_RNA) where: Base-Base interactions energy: -1308.095 where: short stacking energy: -512.675 Base-Backbone interact. energy: -0.758 local terms energy: -502.984830 where: bonds (distance) C4'-P energy: -87.618 bonds (distance) P-C4' energy: -104.056 flat angles C4'-P-C4' energy: -107.155 flat angles P-C4'-P energy: -76.405 tors. eta vs tors. theta energy: -127.751 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1780.388355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.388355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.799392 (E_RNA) where: Base-Base interactions energy: -1286.020 where: short stacking energy: -527.027 Base-Backbone interact. energy: -1.167 local terms energy: -496.611830 where: bonds (distance) C4'-P energy: -89.115 bonds (distance) P-C4' energy: -92.462 flat angles C4'-P-C4' energy: -117.293 flat angles P-C4'-P energy: -60.550 tors. eta vs tors. theta energy: -137.192 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: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1585.540569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.540569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.145273 (E_RNA) where: Base-Base interactions energy: -1143.787 where: short stacking energy: -457.254 Base-Backbone interact. energy: -3.704 local terms energy: -443.654897 where: bonds (distance) C4'-P energy: -91.793 bonds (distance) P-C4' energy: -86.144 flat angles C4'-P-C4' energy: -108.214 flat angles P-C4'-P energy: -57.238 tors. eta vs tors. theta energy: -100.266 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1485.797519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.797519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.460869 (E_RNA) where: Base-Base interactions energy: -1064.654 where: short stacking energy: -443.588 Base-Backbone interact. energy: -2.488 local terms energy: -434.318782 where: bonds (distance) C4'-P energy: -94.711 bonds (distance) P-C4' energy: -96.032 flat angles C4'-P-C4' energy: -76.652 flat angles P-C4'-P energy: -65.545 tors. eta vs tors. theta energy: -101.378 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: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2206.488762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.488762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.811973 (E_RNA) where: Base-Base interactions energy: -1607.940 where: short stacking energy: -682.679 Base-Backbone interact. energy: -1.341 local terms energy: -599.531157 where: bonds (distance) C4'-P energy: -105.637 bonds (distance) P-C4' energy: -111.368 flat angles C4'-P-C4' energy: -125.643 flat angles P-C4'-P energy: -80.557 tors. eta vs tors. theta energy: -176.326 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2133.636775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.636775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.504635 (E_RNA) where: Base-Base interactions energy: -1540.736 where: short stacking energy: -660.546 Base-Backbone interact. energy: -1.527 local terms energy: -595.241548 where: bonds (distance) C4'-P energy: -106.568 bonds (distance) P-C4' energy: -94.561 flat angles C4'-P-C4' energy: -130.819 flat angles P-C4'-P energy: -87.232 tors. eta vs tors. theta energy: -176.060 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2067.382345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.382345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.153356 (E_RNA) where: Base-Base interactions energy: -1479.142 where: short stacking energy: -625.866 Base-Backbone interact. energy: -3.468 local terms energy: -590.543825 where: bonds (distance) C4'-P energy: -99.447 bonds (distance) P-C4' energy: -106.700 flat angles C4'-P-C4' energy: -138.290 flat angles P-C4'-P energy: -86.776 tors. eta vs tors. theta energy: -159.331 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: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2038.450180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.450180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.550162 (E_RNA) where: Base-Base interactions energy: -1480.997 where: short stacking energy: -606.377 Base-Backbone interact. energy: -1.412 local terms energy: -558.141166 where: bonds (distance) C4'-P energy: -90.311 bonds (distance) P-C4' energy: -104.707 flat angles C4'-P-C4' energy: -122.488 flat angles P-C4'-P energy: -84.414 tors. eta vs tors. theta energy: -156.222 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1975.256675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.256675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.542131 (E_RNA) where: Base-Base interactions energy: -1451.514 where: short stacking energy: -605.747 Base-Backbone interact. energy: -0.067 local terms energy: -533.961005 where: bonds (distance) C4'-P energy: -87.588 bonds (distance) P-C4' energy: -104.566 flat angles C4'-P-C4' energy: -115.814 flat angles P-C4'-P energy: -60.715 tors. eta vs tors. theta energy: -165.278 Dist. restrs. and SS energy: 10.285 (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: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1906.697935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.697935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.935943 (E_RNA) where: Base-Base interactions energy: -1332.079 where: short stacking energy: -572.791 Base-Backbone interact. energy: -0.659 local terms energy: -580.198827 where: bonds (distance) C4'-P energy: -107.786 bonds (distance) P-C4' energy: -116.134 flat angles C4'-P-C4' energy: -113.176 flat angles P-C4'-P energy: -82.599 tors. eta vs tors. theta energy: -160.503 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1756.615885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.615885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.532759 (E_RNA) where: Base-Base interactions energy: -1255.548 where: short stacking energy: -516.816 Base-Backbone interact. energy: -1.491 local terms energy: -502.493436 where: bonds (distance) C4'-P energy: -80.187 bonds (distance) P-C4' energy: -100.360 flat angles C4'-P-C4' energy: -106.895 flat angles P-C4'-P energy: -81.480 tors. eta vs tors. theta energy: -133.572 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1752.696256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.696256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.070541 (E_RNA) where: Base-Base interactions energy: -1265.883 where: short stacking energy: -493.583 Base-Backbone interact. energy: 1.640 local terms energy: -493.827156 where: bonds (distance) C4'-P energy: -88.341 bonds (distance) P-C4' energy: -103.167 flat angles C4'-P-C4' energy: -102.210 flat angles P-C4'-P energy: -81.457 tors. eta vs tors. theta energy: -118.653 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1615.689955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.689955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.008384 (E_RNA) where: Base-Base interactions energy: -1180.688 where: short stacking energy: -496.271 Base-Backbone interact. energy: 5.833 local terms energy: -450.153377 where: bonds (distance) C4'-P energy: -59.957 bonds (distance) P-C4' energy: -93.402 flat angles C4'-P-C4' energy: -99.205 flat angles P-C4'-P energy: -79.214 tors. eta vs tors. theta energy: -118.376 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1462.472412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.472412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.572037 (E_RNA) where: Base-Base interactions energy: -1047.182 where: short stacking energy: -446.352 Base-Backbone interact. energy: 0.896 local terms energy: -428.286610 where: bonds (distance) C4'-P energy: -76.608 bonds (distance) P-C4' energy: -84.341 flat angles C4'-P-C4' energy: -101.352 flat angles P-C4'-P energy: -61.716 tors. eta vs tors. theta energy: -104.270 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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2207.986208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.986208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.080162 (E_RNA) where: Base-Base interactions energy: -1584.083 where: short stacking energy: -662.988 Base-Backbone interact. energy: -3.039 local terms energy: -622.958923 where: bonds (distance) C4'-P energy: -111.641 bonds (distance) P-C4' energy: -114.395 flat angles C4'-P-C4' energy: -132.489 flat angles P-C4'-P energy: -92.229 tors. eta vs tors. theta energy: -172.205 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2141.541775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.541775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.352690 (E_RNA) where: Base-Base interactions energy: -1519.475 where: short stacking energy: -648.015 Base-Backbone interact. energy: -1.213 local terms energy: -623.664365 where: bonds (distance) C4'-P energy: -104.724 bonds (distance) P-C4' energy: -117.445 flat angles C4'-P-C4' energy: -138.633 flat angles P-C4'-P energy: -81.810 tors. eta vs tors. theta energy: -181.054 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2090.908611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.908611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.388148 (E_RNA) where: Base-Base interactions energy: -1520.015 where: short stacking energy: -626.819 Base-Backbone interact. energy: -0.963 local terms energy: -571.410353 where: bonds (distance) C4'-P energy: -103.560 bonds (distance) P-C4' energy: -93.262 flat angles C4'-P-C4' energy: -132.375 flat angles P-C4'-P energy: -79.218 tors. eta vs tors. theta energy: -162.995 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2051.374027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.374027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.188830 (E_RNA) where: Base-Base interactions energy: -1495.874 where: short stacking energy: -612.411 Base-Backbone interact. energy: 2.786 local terms energy: -563.101047 where: bonds (distance) C4'-P energy: -107.502 bonds (distance) P-C4' energy: -104.108 flat angles C4'-P-C4' energy: -117.246 flat angles P-C4'-P energy: -78.795 tors. eta vs tors. theta energy: -155.449 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1952.214049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.214049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.494107 (E_RNA) where: Base-Base interactions energy: -1428.121 where: short stacking energy: -599.648 Base-Backbone interact. energy: 0.305 local terms energy: -535.678712 where: bonds (distance) C4'-P energy: -109.452 bonds (distance) P-C4' energy: -90.576 flat angles C4'-P-C4' energy: -112.012 flat angles P-C4'-P energy: -67.491 tors. eta vs tors. theta energy: -156.147 Dist. restrs. and SS energy: 11.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1893.406460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.406460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.133453 (E_RNA) where: Base-Base interactions energy: -1367.005 where: short stacking energy: -559.767 Base-Backbone interact. energy: -1.933 local terms energy: -527.195360 where: bonds (distance) C4'-P energy: -91.582 bonds (distance) P-C4' energy: -107.035 flat angles C4'-P-C4' energy: -114.287 flat angles P-C4'-P energy: -66.637 tors. eta vs tors. theta energy: -147.654 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1797.598828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.598828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.013711 (E_RNA) where: Base-Base interactions energy: -1287.433 where: short stacking energy: -520.404 Base-Backbone interact. energy: -1.206 local terms energy: -514.374939 where: bonds (distance) C4'-P energy: -95.808 bonds (distance) P-C4' energy: -109.171 flat angles C4'-P-C4' energy: -110.397 flat angles P-C4'-P energy: -64.317 tors. eta vs tors. theta energy: -134.682 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: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1630.029261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.029261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.015295 (E_RNA) where: Base-Base interactions energy: -1189.254 where: short stacking energy: -484.012 Base-Backbone interact. energy: -3.839 local terms energy: -444.922293 where: bonds (distance) C4'-P energy: -97.283 bonds (distance) P-C4' energy: -93.200 flat angles C4'-P-C4' energy: -90.988 flat angles P-C4'-P energy: -62.041 tors. eta vs tors. theta energy: -101.410 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1707.603065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.603065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.345213 (E_RNA) where: Base-Base interactions energy: -1238.179 where: short stacking energy: -497.644 Base-Backbone interact. energy: 2.143 local terms energy: -476.309071 where: bonds (distance) C4'-P energy: -86.437 bonds (distance) P-C4' energy: -83.334 flat angles C4'-P-C4' energy: -108.256 flat angles P-C4'-P energy: -65.972 tors. eta vs tors. theta energy: -132.311 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1454.746745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.746745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.471895 (E_RNA) where: Base-Base interactions energy: -1047.993 where: short stacking energy: -414.414 Base-Backbone interact. energy: 1.542 local terms energy: -431.020871 where: bonds (distance) C4'-P energy: -85.466 bonds (distance) P-C4' energy: -87.177 flat angles C4'-P-C4' energy: -100.622 flat angles P-C4'-P energy: -54.412 tors. eta vs tors. theta energy: -103.343 Dist. restrs. and SS energy: 22.725 (S_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: 334 Temperature: 0.900000 Total energy: -2209.975841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.975841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.249829 (E_RNA) where: Base-Base interactions energy: -1615.554 where: short stacking energy: -673.898 Base-Backbone interact. energy: -1.764 local terms energy: -593.932104 where: bonds (distance) C4'-P energy: -101.732 bonds (distance) P-C4' energy: -109.611 flat angles C4'-P-C4' energy: -126.485 flat angles P-C4'-P energy: -78.786 tors. eta vs tors. theta energy: -177.318 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2135.775053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.775053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.028975 (E_RNA) where: Base-Base interactions energy: -1532.487 where: short stacking energy: -638.246 Base-Backbone interact. energy: -2.038 local terms energy: -604.503934 where: bonds (distance) C4'-P energy: -110.516 bonds (distance) P-C4' energy: -109.644 flat angles C4'-P-C4' energy: -130.969 flat angles P-C4'-P energy: -82.148 tors. eta vs tors. theta energy: -171.227 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: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2115.379624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.379624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.659456 (E_RNA) where: Base-Base interactions energy: -1519.893 where: short stacking energy: -622.727 Base-Backbone interact. energy: -1.743 local terms energy: -596.023678 where: bonds (distance) C4'-P energy: -107.219 bonds (distance) P-C4' energy: -117.022 flat angles C4'-P-C4' energy: -119.035 flat angles P-C4'-P energy: -91.487 tors. eta vs tors. theta energy: -161.261 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: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2071.025302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.025302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.195161 (E_RNA) where: Base-Base interactions energy: -1516.549 where: short stacking energy: -634.244 Base-Backbone interact. energy: -2.197 local terms energy: -553.449923 where: bonds (distance) C4'-P energy: -103.142 bonds (distance) P-C4' energy: -85.135 flat angles C4'-P-C4' energy: -116.672 flat angles P-C4'-P energy: -73.603 tors. eta vs tors. theta energy: -174.898 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1995.579863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.579863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.216498 (E_RNA) where: Base-Base interactions energy: -1444.486 where: short stacking energy: -585.135 Base-Backbone interact. energy: -0.850 local terms energy: -559.880826 where: bonds (distance) C4'-P energy: -87.082 bonds (distance) P-C4' energy: -115.839 flat angles C4'-P-C4' energy: -129.795 flat angles P-C4'-P energy: -69.999 tors. eta vs tors. theta energy: -157.165 Dist. restrs. and SS energy: 9.637 (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: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1908.055982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.055982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.962331 (E_RNA) where: Base-Base interactions energy: -1368.043 where: short stacking energy: -547.716 Base-Backbone interact. energy: -1.958 local terms energy: -542.961900 where: bonds (distance) C4'-P energy: -98.978 bonds (distance) P-C4' energy: -96.435 flat angles C4'-P-C4' energy: -113.011 flat angles P-C4'-P energy: -77.761 tors. eta vs tors. theta energy: -156.777 Dist. restrs. and SS energy: 4.906 (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: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1771.092698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.092698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.567382 (E_RNA) where: Base-Base interactions energy: -1268.290 where: short stacking energy: -531.959 Base-Backbone interact. energy: -1.220 local terms energy: -505.057541 where: bonds (distance) C4'-P energy: -102.171 bonds (distance) P-C4' energy: -89.630 flat angles C4'-P-C4' energy: -112.095 flat angles P-C4'-P energy: -66.429 tors. eta vs tors. theta energy: -134.732 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1657.793873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.793873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.576168 (E_RNA) where: Base-Base interactions energy: -1193.309 where: short stacking energy: -485.727 Base-Backbone interact. energy: -1.908 local terms energy: -467.359697 where: bonds (distance) C4'-P energy: -92.643 bonds (distance) P-C4' energy: -104.352 flat angles C4'-P-C4' energy: -105.315 flat angles P-C4'-P energy: -61.042 tors. eta vs tors. theta energy: -104.008 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1701.517033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.517033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.982978 (E_RNA) where: Base-Base interactions energy: -1255.720 where: short stacking energy: -487.054 Base-Backbone interact. energy: -2.363 local terms energy: -449.899638 where: bonds (distance) C4'-P energy: -77.979 bonds (distance) P-C4' energy: -100.503 flat angles C4'-P-C4' energy: -88.579 flat angles P-C4'-P energy: -73.383 tors. eta vs tors. theta energy: -109.455 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1482.177884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.177884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.483445 (E_RNA) where: Base-Base interactions energy: -1064.217 where: short stacking energy: -450.749 Base-Backbone interact. energy: -2.552 local terms energy: -425.714102 where: bonds (distance) C4'-P energy: -84.779 bonds (distance) P-C4' energy: -83.845 flat angles C4'-P-C4' energy: -89.128 flat angles P-C4'-P energy: -66.921 tors. eta vs tors. theta energy: -101.042 Dist. restrs. and SS energy: 10.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2208.298943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.298943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.189049 (E_RNA) where: Base-Base interactions energy: -1585.854 where: short stacking energy: -670.743 Base-Backbone interact. energy: -1.189 local terms energy: -626.145408 where: bonds (distance) C4'-P energy: -115.720 bonds (distance) P-C4' energy: -106.523 flat angles C4'-P-C4' energy: -135.418 flat angles P-C4'-P energy: -88.249 tors. eta vs tors. theta energy: -180.235 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: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2120.152966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.152966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.660454 (E_RNA) where: Base-Base interactions energy: -1498.785 where: short stacking energy: -651.782 Base-Backbone interact. energy: -1.126 local terms energy: -625.749499 where: bonds (distance) C4'-P energy: -109.357 bonds (distance) P-C4' energy: -107.083 flat angles C4'-P-C4' energy: -135.054 flat angles P-C4'-P energy: -89.477 tors. eta vs tors. theta energy: -184.779 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2094.432034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.432034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.120311 (E_RNA) where: Base-Base interactions energy: -1486.436 where: short stacking energy: -612.836 Base-Backbone interact. energy: -3.599 local terms energy: -607.085073 where: bonds (distance) C4'-P energy: -108.566 bonds (distance) P-C4' energy: -114.508 flat angles C4'-P-C4' energy: -130.442 flat angles P-C4'-P energy: -92.496 tors. eta vs tors. theta energy: -161.073 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2062.784485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.784485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.903270 (E_RNA) where: Base-Base interactions energy: -1490.011 where: short stacking energy: -610.902 Base-Backbone interact. energy: -1.928 local terms energy: -572.963421 where: bonds (distance) C4'-P energy: -110.834 bonds (distance) P-C4' energy: -100.444 flat angles C4'-P-C4' energy: -124.538 flat angles P-C4'-P energy: -80.440 tors. eta vs tors. theta energy: -156.707 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1966.425424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.425424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.798675 (E_RNA) where: Base-Base interactions energy: -1402.654 where: short stacking energy: -587.875 Base-Backbone interact. energy: -2.428 local terms energy: -567.716583 where: bonds (distance) C4'-P energy: -102.686 bonds (distance) P-C4' energy: -102.132 flat angles C4'-P-C4' energy: -122.544 flat angles P-C4'-P energy: -78.526 tors. eta vs tors. theta energy: -161.828 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1851.144324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.144324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.425971 (E_RNA) where: Base-Base interactions energy: -1366.909 where: short stacking energy: -559.498 Base-Backbone interact. energy: -1.559 local terms energy: -490.958193 where: bonds (distance) C4'-P energy: -77.455 bonds (distance) P-C4' energy: -94.577 flat angles C4'-P-C4' energy: -110.321 flat angles P-C4'-P energy: -70.682 tors. eta vs tors. theta energy: -137.923 Dist. restrs. and SS energy: 8.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1807.671886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.671886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.149131 (E_RNA) where: Base-Base interactions energy: -1302.724 where: short stacking energy: -516.685 Base-Backbone interact. energy: -0.848 local terms energy: -507.576270 where: bonds (distance) C4'-P energy: -95.660 bonds (distance) P-C4' energy: -96.653 flat angles C4'-P-C4' energy: -113.644 flat angles P-C4'-P energy: -66.808 tors. eta vs tors. theta energy: -134.812 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1767.034945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.034945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.044123 (E_RNA) where: Base-Base interactions energy: -1315.260 where: short stacking energy: -534.988 Base-Backbone interact. energy: -0.385 local terms energy: -455.399087 where: bonds (distance) C4'-P energy: -67.041 bonds (distance) P-C4' energy: -86.070 flat angles C4'-P-C4' energy: -100.397 flat angles P-C4'-P energy: -69.869 tors. eta vs tors. theta energy: -132.023 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1653.296804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.296804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.964014 (E_RNA) where: Base-Base interactions energy: -1181.256 where: short stacking energy: -474.810 Base-Backbone interact. energy: -1.195 local terms energy: -474.512677 where: bonds (distance) C4'-P energy: -87.371 bonds (distance) P-C4' energy: -86.000 flat angles C4'-P-C4' energy: -110.806 flat angles P-C4'-P energy: -77.876 tors. eta vs tors. theta energy: -112.459 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1460.087774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.087774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.963570 (E_RNA) where: Base-Base interactions energy: -1058.062 where: short stacking energy: -429.828 Base-Backbone interact. energy: 4.304 local terms energy: -420.205787 where: bonds (distance) C4'-P energy: -85.158 bonds (distance) P-C4' energy: -91.023 flat angles C4'-P-C4' energy: -84.977 flat angles P-C4'-P energy: -55.074 tors. eta vs tors. theta energy: -103.975 Dist. restrs. and SS energy: 13.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2231.677578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.677578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.803717 (E_RNA) where: Base-Base interactions energy: -1604.639 where: short stacking energy: -688.455 Base-Backbone interact. energy: -2.688 local terms energy: -626.476613 where: bonds (distance) C4'-P energy: -103.890 bonds (distance) P-C4' energy: -106.233 flat angles C4'-P-C4' energy: -136.861 flat angles P-C4'-P energy: -92.764 tors. eta vs tors. theta energy: -186.728 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: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2142.168551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.168551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.312701 (E_RNA) where: Base-Base interactions energy: -1526.923 where: short stacking energy: -639.956 Base-Backbone interact. energy: -3.103 local terms energy: -618.286108 where: bonds (distance) C4'-P energy: -112.704 bonds (distance) P-C4' energy: -109.080 flat angles C4'-P-C4' energy: -126.955 flat angles P-C4'-P energy: -82.545 tors. eta vs tors. theta energy: -187.002 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2089.923235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.923235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.816588 (E_RNA) where: Base-Base interactions energy: -1510.196 where: short stacking energy: -610.549 Base-Backbone interact. energy: -3.662 local terms energy: -576.959012 where: bonds (distance) C4'-P energy: -100.897 bonds (distance) P-C4' energy: -109.024 flat angles C4'-P-C4' energy: -125.664 flat angles P-C4'-P energy: -75.433 tors. eta vs tors. theta energy: -165.941 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2063.811240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.811240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.125563 (E_RNA) where: Base-Base interactions energy: -1496.565 where: short stacking energy: -637.992 Base-Backbone interact. energy: -2.791 local terms energy: -566.769937 where: bonds (distance) C4'-P energy: -90.597 bonds (distance) P-C4' energy: -99.595 flat angles C4'-P-C4' energy: -121.022 flat angles P-C4'-P energy: -85.003 tors. eta vs tors. theta energy: -170.553 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: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1953.511661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.511661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.568460 (E_RNA) where: Base-Base interactions energy: -1412.226 where: short stacking energy: -559.767 Base-Backbone interact. energy: -0.363 local terms energy: -549.979227 where: bonds (distance) C4'-P energy: -102.232 bonds (distance) P-C4' energy: -99.399 flat angles C4'-P-C4' energy: -118.814 flat angles P-C4'-P energy: -76.650 tors. eta vs tors. theta energy: -152.883 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: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1893.487865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.487865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.103454 (E_RNA) where: Base-Base interactions energy: -1390.609 where: short stacking energy: -559.347 Base-Backbone interact. energy: -0.629 local terms energy: -505.865625 where: bonds (distance) C4'-P energy: -83.936 bonds (distance) P-C4' energy: -102.635 flat angles C4'-P-C4' energy: -105.855 flat angles P-C4'-P energy: -80.304 tors. eta vs tors. theta energy: -133.135 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1789.056865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.056865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.749237 (E_RNA) where: Base-Base interactions energy: -1276.172 where: short stacking energy: -542.012 Base-Backbone interact. energy: -1.120 local terms energy: -517.458000 where: bonds (distance) C4'-P energy: -84.199 bonds (distance) P-C4' energy: -105.885 flat angles C4'-P-C4' energy: -119.291 flat angles P-C4'-P energy: -71.683 tors. eta vs tors. theta energy: -136.400 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1756.184741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.184741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.775411 (E_RNA) where: Base-Base interactions energy: -1259.684 where: short stacking energy: -479.767 Base-Backbone interact. energy: 2.156 local terms energy: -503.247386 where: bonds (distance) C4'-P energy: -93.484 bonds (distance) P-C4' energy: -109.583 flat angles C4'-P-C4' energy: -104.397 flat angles P-C4'-P energy: -64.573 tors. eta vs tors. theta energy: -131.211 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1592.390026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.390026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.527827 (E_RNA) where: Base-Base interactions energy: -1143.065 where: short stacking energy: -472.350 Base-Backbone interact. energy: -1.544 local terms energy: -455.918305 where: bonds (distance) C4'-P energy: -70.299 bonds (distance) P-C4' energy: -93.152 flat angles C4'-P-C4' energy: -102.437 flat angles P-C4'-P energy: -72.200 tors. eta vs tors. theta energy: -117.829 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1477.004606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.004606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.376932 (E_RNA) where: Base-Base interactions energy: -1031.653 where: short stacking energy: -444.644 Base-Backbone interact. energy: -0.576 local terms energy: -458.147351 where: bonds (distance) C4'-P energy: -76.640 bonds (distance) P-C4' energy: -105.877 flat angles C4'-P-C4' energy: -112.530 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -108.306 Dist. restrs. and SS energy: 13.372 (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: 337 Temperature: 0.900000 Total energy: -2244.672623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.672623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.335286 (E_RNA) where: Base-Base interactions energy: -1617.776 where: short stacking energy: -678.745 Base-Backbone interact. energy: -2.314 local terms energy: -626.245610 where: bonds (distance) C4'-P energy: -123.371 bonds (distance) P-C4' energy: -107.158 flat angles C4'-P-C4' energy: -124.976 flat angles P-C4'-P energy: -92.020 tors. eta vs tors. theta energy: -178.722 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: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2130.098077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.098077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.457937 (E_RNA) where: Base-Base interactions energy: -1546.629 where: short stacking energy: -647.867 Base-Backbone interact. energy: -3.193 local terms energy: -581.635726 where: bonds (distance) C4'-P energy: -103.844 bonds (distance) P-C4' energy: -102.371 flat angles C4'-P-C4' energy: -123.441 flat angles P-C4'-P energy: -80.922 tors. eta vs tors. theta energy: -171.059 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2117.653746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.653746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.356539 (E_RNA) where: Base-Base interactions energy: -1504.229 where: short stacking energy: -648.595 Base-Backbone interact. energy: -3.441 local terms energy: -614.685910 where: bonds (distance) C4'-P energy: -104.629 bonds (distance) P-C4' energy: -112.897 flat angles C4'-P-C4' energy: -137.191 flat angles P-C4'-P energy: -80.096 tors. eta vs tors. theta energy: -179.872 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: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2077.562810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.562810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.982849 (E_RNA) where: Base-Base interactions energy: -1508.118 where: short stacking energy: -609.879 Base-Backbone interact. energy: -1.414 local terms energy: -570.451321 where: bonds (distance) C4'-P energy: -108.256 bonds (distance) P-C4' energy: -100.661 flat angles C4'-P-C4' energy: -117.923 flat angles P-C4'-P energy: -75.554 tors. eta vs tors. theta energy: -168.057 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1944.185555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.185555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.602949 (E_RNA) where: Base-Base interactions energy: -1416.406 where: short stacking energy: -556.545 Base-Backbone interact. energy: 7.950 local terms energy: -543.147150 where: bonds (distance) C4'-P energy: -103.681 bonds (distance) P-C4' energy: -85.825 flat angles C4'-P-C4' energy: -126.196 flat angles P-C4'-P energy: -79.476 tors. eta vs tors. theta energy: -147.970 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1922.321865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.321865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.529282 (E_RNA) where: Base-Base interactions energy: -1416.039 where: short stacking energy: -573.195 Base-Backbone interact. energy: -2.298 local terms energy: -510.191935 where: bonds (distance) C4'-P energy: -93.600 bonds (distance) P-C4' energy: -71.654 flat angles C4'-P-C4' energy: -114.971 flat angles P-C4'-P energy: -71.330 tors. eta vs tors. theta energy: -158.637 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1818.157619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.157619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.407606 (E_RNA) where: Base-Base interactions energy: -1313.403 where: short stacking energy: -557.495 Base-Backbone interact. energy: 1.021 local terms energy: -510.025485 where: bonds (distance) C4'-P energy: -91.905 bonds (distance) P-C4' energy: -99.610 flat angles C4'-P-C4' energy: -112.189 flat angles P-C4'-P energy: -65.915 tors. eta vs tors. theta energy: -140.408 Dist. restrs. and SS energy: 4.250 (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: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1733.761705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.761705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.695323 (E_RNA) where: Base-Base interactions energy: -1230.735 where: short stacking energy: -505.599 Base-Backbone interact. energy: -1.608 local terms energy: -505.353008 where: bonds (distance) C4'-P energy: -93.767 bonds (distance) P-C4' energy: -102.748 flat angles C4'-P-C4' energy: -100.888 flat angles P-C4'-P energy: -78.219 tors. eta vs tors. theta energy: -129.732 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: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1595.090309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.090309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.391529 (E_RNA) where: Base-Base interactions energy: -1161.710 where: short stacking energy: -481.164 Base-Backbone interact. energy: -3.766 local terms energy: -435.916386 where: bonds (distance) C4'-P energy: -79.766 bonds (distance) P-C4' energy: -73.943 flat angles C4'-P-C4' energy: -106.710 flat angles P-C4'-P energy: -56.645 tors. eta vs tors. theta energy: -118.852 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1452.074663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.074663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.922617 (E_RNA) where: Base-Base interactions energy: -1079.047 where: short stacking energy: -449.141 Base-Backbone interact. energy: -3.622 local terms energy: -376.254305 where: bonds (distance) C4'-P energy: -64.499 bonds (distance) P-C4' energy: -59.648 flat angles C4'-P-C4' energy: -97.909 flat angles P-C4'-P energy: -52.367 tors. eta vs tors. theta energy: -101.831 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: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2202.743353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.743353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.756062 (E_RNA) where: Base-Base interactions energy: -1567.506 where: short stacking energy: -657.865 Base-Backbone interact. energy: -1.214 local terms energy: -637.035398 where: bonds (distance) C4'-P energy: -112.052 bonds (distance) P-C4' energy: -124.304 flat angles C4'-P-C4' energy: -130.059 flat angles P-C4'-P energy: -90.722 tors. eta vs tors. theta energy: -179.900 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2109.115008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.115008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.379777 (E_RNA) where: Base-Base interactions energy: -1506.104 where: short stacking energy: -629.431 Base-Backbone interact. energy: -1.730 local terms energy: -602.546564 where: bonds (distance) C4'-P energy: -110.413 bonds (distance) P-C4' energy: -109.077 flat angles C4'-P-C4' energy: -130.148 flat angles P-C4'-P energy: -90.085 tors. eta vs tors. theta energy: -162.824 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2074.356137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.356137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.483547 (E_RNA) where: Base-Base interactions energy: -1486.418 where: short stacking energy: -629.765 Base-Backbone interact. energy: 3.905 local terms energy: -597.970587 where: bonds (distance) C4'-P energy: -112.679 bonds (distance) P-C4' energy: -100.540 flat angles C4'-P-C4' energy: -126.730 flat angles P-C4'-P energy: -86.173 tors. eta vs tors. theta energy: -171.850 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: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2053.873085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.873085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.664190 (E_RNA) where: Base-Base interactions energy: -1458.520 where: short stacking energy: -619.049 Base-Backbone interact. energy: -2.399 local terms energy: -595.744362 where: bonds (distance) C4'-P energy: -102.475 bonds (distance) P-C4' energy: -99.445 flat angles C4'-P-C4' energy: -127.431 flat angles P-C4'-P energy: -95.424 tors. eta vs tors. theta energy: -170.969 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1958.412169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.412169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.104798 (E_RNA) where: Base-Base interactions energy: -1426.243 where: short stacking energy: -580.091 Base-Backbone interact. energy: -1.015 local terms energy: -535.846409 where: bonds (distance) C4'-P energy: -93.484 bonds (distance) P-C4' energy: -94.419 flat angles C4'-P-C4' energy: -118.405 flat angles P-C4'-P energy: -75.430 tors. eta vs tors. theta energy: -154.109 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: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1903.824288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.824288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.467941 (E_RNA) where: Base-Base interactions energy: -1396.327 where: short stacking energy: -580.167 Base-Backbone interact. energy: 3.124 local terms energy: -521.265151 where: bonds (distance) C4'-P energy: -87.055 bonds (distance) P-C4' energy: -101.417 flat angles C4'-P-C4' energy: -110.969 flat angles P-C4'-P energy: -79.303 tors. eta vs tors. theta energy: -142.521 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1790.041784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.041784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.009207 (E_RNA) where: Base-Base interactions energy: -1288.496 where: short stacking energy: -524.988 Base-Backbone interact. energy: -0.049 local terms energy: -507.463847 where: bonds (distance) C4'-P energy: -99.076 bonds (distance) P-C4' energy: -94.702 flat angles C4'-P-C4' energy: -105.468 flat angles P-C4'-P energy: -70.121 tors. eta vs tors. theta energy: -138.098 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1731.008733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.008733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.303492 (E_RNA) where: Base-Base interactions energy: -1279.555 where: short stacking energy: -510.403 Base-Backbone interact. energy: 1.809 local terms energy: -458.557414 where: bonds (distance) C4'-P energy: -72.033 bonds (distance) P-C4' energy: -95.092 flat angles C4'-P-C4' energy: -105.009 flat angles P-C4'-P energy: -62.631 tors. eta vs tors. theta energy: -123.793 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: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1654.829377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.829377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.370000 (E_RNA) where: Base-Base interactions energy: -1196.230 where: short stacking energy: -485.265 Base-Backbone interact. energy: 1.111 local terms energy: -465.251306 where: bonds (distance) C4'-P energy: -86.895 bonds (distance) P-C4' energy: -96.737 flat angles C4'-P-C4' energy: -101.470 flat angles P-C4'-P energy: -57.878 tors. eta vs tors. theta energy: -122.271 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1469.073254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.073254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.352751 (E_RNA) where: Base-Base interactions energy: -1046.702 where: short stacking energy: -414.561 Base-Backbone interact. energy: -0.226 local terms energy: -436.424217 where: bonds (distance) C4'-P energy: -93.286 bonds (distance) P-C4' energy: -100.666 flat angles C4'-P-C4' energy: -94.953 flat angles P-C4'-P energy: -49.767 tors. eta vs tors. theta energy: -97.752 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: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2229.433786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.433786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.458174 (E_RNA) where: Base-Base interactions energy: -1618.674 where: short stacking energy: -658.631 Base-Backbone interact. energy: -4.537 local terms energy: -609.246962 where: bonds (distance) C4'-P energy: -112.144 bonds (distance) P-C4' energy: -112.979 flat angles C4'-P-C4' energy: -116.783 flat angles P-C4'-P energy: -82.797 tors. eta vs tors. theta energy: -184.543 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2121.786934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.786934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.155673 (E_RNA) where: Base-Base interactions energy: -1532.297 where: short stacking energy: -615.597 Base-Backbone interact. energy: -1.275 local terms energy: -589.584288 where: bonds (distance) C4'-P energy: -108.511 bonds (distance) P-C4' energy: -102.742 flat angles C4'-P-C4' energy: -128.267 flat angles P-C4'-P energy: -86.696 tors. eta vs tors. theta energy: -163.369 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2055.838949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.838949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.155727 (E_RNA) where: Base-Base interactions energy: -1480.924 where: short stacking energy: -616.120 Base-Backbone interact. energy: -0.283 local terms energy: -577.949244 where: bonds (distance) C4'-P energy: -93.266 bonds (distance) P-C4' energy: -104.792 flat angles C4'-P-C4' energy: -125.155 flat angles P-C4'-P energy: -77.095 tors. eta vs tors. theta energy: -177.641 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2041.638166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.638166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.734713 (E_RNA) where: Base-Base interactions energy: -1474.975 where: short stacking energy: -610.054 Base-Backbone interact. energy: -2.666 local terms energy: -567.093522 where: bonds (distance) C4'-P energy: -95.142 bonds (distance) P-C4' energy: -105.886 flat angles C4'-P-C4' energy: -127.240 flat angles P-C4'-P energy: -75.942 tors. eta vs tors. theta energy: -162.883 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1941.077714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.077714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.744120 (E_RNA) where: Base-Base interactions energy: -1415.859 where: short stacking energy: -598.843 Base-Backbone interact. energy: -1.942 local terms energy: -527.943076 where: bonds (distance) C4'-P energy: -85.057 bonds (distance) P-C4' energy: -95.771 flat angles C4'-P-C4' energy: -114.122 flat angles P-C4'-P energy: -76.240 tors. eta vs tors. theta energy: -156.754 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1912.225878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.225878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.441598 (E_RNA) where: Base-Base interactions energy: -1398.970 where: short stacking energy: -558.740 Base-Backbone interact. energy: -3.650 local terms energy: -519.821451 where: bonds (distance) C4'-P energy: -84.049 bonds (distance) P-C4' energy: -109.355 flat angles C4'-P-C4' energy: -113.362 flat angles P-C4'-P energy: -68.646 tors. eta vs tors. theta energy: -144.411 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1805.048782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.048782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.179459 (E_RNA) where: Base-Base interactions energy: -1302.573 where: short stacking energy: -534.494 Base-Backbone interact. energy: -1.555 local terms energy: -508.051248 where: bonds (distance) C4'-P energy: -95.307 bonds (distance) P-C4' energy: -100.548 flat angles C4'-P-C4' energy: -112.075 flat angles P-C4'-P energy: -71.855 tors. eta vs tors. theta energy: -128.266 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1691.711416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.711416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.651861 (E_RNA) where: Base-Base interactions energy: -1217.828 where: short stacking energy: -506.614 Base-Backbone interact. energy: -0.893 local terms energy: -481.931354 where: bonds (distance) C4'-P energy: -103.198 bonds (distance) P-C4' energy: -91.176 flat angles C4'-P-C4' energy: -96.067 flat angles P-C4'-P energy: -51.804 tors. eta vs tors. theta energy: -139.685 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1603.309380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.309380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.574749 (E_RNA) where: Base-Base interactions energy: -1172.298 where: short stacking energy: -470.010 Base-Backbone interact. energy: -2.304 local terms energy: -435.972351 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -93.628 flat angles C4'-P-C4' energy: -100.139 flat angles P-C4'-P energy: -69.965 tors. eta vs tors. theta energy: -108.815 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1497.879722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.879722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.419430 (E_RNA) where: Base-Base interactions energy: -1083.225 where: short stacking energy: -454.025 Base-Backbone interact. energy: 1.057 local terms energy: -425.250547 where: bonds (distance) C4'-P energy: -81.766 bonds (distance) P-C4' energy: -96.050 flat angles C4'-P-C4' energy: -88.704 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -109.964 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2243.353280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.353280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.872829 (E_RNA) where: Base-Base interactions energy: -1634.105 where: short stacking energy: -676.617 Base-Backbone interact. energy: -5.050 local terms energy: -605.718247 where: bonds (distance) C4'-P energy: -105.485 bonds (distance) P-C4' energy: -114.827 flat angles C4'-P-C4' energy: -120.444 flat angles P-C4'-P energy: -81.128 tors. eta vs tors. theta energy: -183.834 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2097.198879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.198879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.604566 (E_RNA) where: Base-Base interactions energy: -1495.213 where: short stacking energy: -628.752 Base-Backbone interact. energy: 0.370 local terms energy: -604.761326 where: bonds (distance) C4'-P energy: -106.191 bonds (distance) P-C4' energy: -109.057 flat angles C4'-P-C4' energy: -121.442 flat angles P-C4'-P energy: -94.219 tors. eta vs tors. theta energy: -173.853 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2112.113140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.113140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.890636 (E_RNA) where: Base-Base interactions energy: -1536.471 where: short stacking energy: -652.455 Base-Backbone interact. energy: -0.768 local terms energy: -577.651957 where: bonds (distance) C4'-P energy: -100.120 bonds (distance) P-C4' energy: -95.530 flat angles C4'-P-C4' energy: -128.254 flat angles P-C4'-P energy: -75.312 tors. eta vs tors. theta energy: -178.437 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2030.959765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.959765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.467524 (E_RNA) where: Base-Base interactions energy: -1453.377 where: short stacking energy: -598.585 Base-Backbone interact. energy: -4.934 local terms energy: -578.156721 where: bonds (distance) C4'-P energy: -103.147 bonds (distance) P-C4' energy: -103.007 flat angles C4'-P-C4' energy: -120.428 flat angles P-C4'-P energy: -74.455 tors. eta vs tors. theta energy: -177.119 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: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1971.905178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.905178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.555988 (E_RNA) where: Base-Base interactions energy: -1426.253 where: short stacking energy: -587.364 Base-Backbone interact. energy: -0.276 local terms energy: -551.027290 where: bonds (distance) C4'-P energy: -87.463 bonds (distance) P-C4' energy: -105.277 flat angles C4'-P-C4' energy: -115.324 flat angles P-C4'-P energy: -83.698 tors. eta vs tors. theta energy: -159.264 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1901.591664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.591664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.983680 (E_RNA) where: Base-Base interactions energy: -1370.318 where: short stacking energy: -553.805 Base-Backbone interact. energy: 0.128 local terms energy: -539.794085 where: bonds (distance) C4'-P energy: -109.123 bonds (distance) P-C4' energy: -87.997 flat angles C4'-P-C4' energy: -118.295 flat angles P-C4'-P energy: -77.124 tors. eta vs tors. theta energy: -147.256 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1790.595194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.595194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.582160 (E_RNA) where: Base-Base interactions energy: -1293.666 where: short stacking energy: -518.066 Base-Backbone interact. energy: -1.558 local terms energy: -502.358049 where: bonds (distance) C4'-P energy: -83.861 bonds (distance) P-C4' energy: -92.805 flat angles C4'-P-C4' energy: -115.867 flat angles P-C4'-P energy: -80.114 tors. eta vs tors. theta energy: -129.711 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1703.674370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.674370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.238314 (E_RNA) where: Base-Base interactions energy: -1224.012 where: short stacking energy: -496.661 Base-Backbone interact. energy: 0.505 local terms energy: -485.731683 where: bonds (distance) C4'-P energy: -82.051 bonds (distance) P-C4' energy: -106.392 flat angles C4'-P-C4' energy: -103.547 flat angles P-C4'-P energy: -77.741 tors. eta vs tors. theta energy: -116.001 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1568.306517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.306517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.233445 (E_RNA) where: Base-Base interactions energy: -1115.266 where: short stacking energy: -430.310 Base-Backbone interact. energy: -0.138 local terms energy: -462.828960 where: bonds (distance) C4'-P energy: -85.520 bonds (distance) P-C4' energy: -92.559 flat angles C4'-P-C4' energy: -114.676 flat angles P-C4'-P energy: -68.845 tors. eta vs tors. theta energy: -101.229 Dist. restrs. and SS energy: 9.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1476.917271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.917271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.321631 (E_RNA) where: Base-Base interactions energy: -1058.775 where: short stacking energy: -436.781 Base-Backbone interact. energy: -0.843 local terms energy: -427.703797 where: bonds (distance) C4'-P energy: -80.851 bonds (distance) P-C4' energy: -79.451 flat angles C4'-P-C4' energy: -112.215 flat angles P-C4'-P energy: -53.788 tors. eta vs tors. theta energy: -101.399 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2216.080689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.080689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.083352 (E_RNA) where: Base-Base interactions energy: -1603.840 where: short stacking energy: -650.077 Base-Backbone interact. energy: -3.824 local terms energy: -610.418876 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -114.648 flat angles C4'-P-C4' energy: -125.511 flat angles P-C4'-P energy: -88.903 tors. eta vs tors. theta energy: -179.342 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2171.804451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.804451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.080551 (E_RNA) where: Base-Base interactions energy: -1574.610 where: short stacking energy: -657.650 Base-Backbone interact. energy: -0.853 local terms energy: -597.617989 where: bonds (distance) C4'-P energy: -114.452 bonds (distance) P-C4' energy: -108.534 flat angles C4'-P-C4' energy: -126.509 flat angles P-C4'-P energy: -81.076 tors. eta vs tors. theta energy: -167.046 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2096.177626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.177626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.352979 (E_RNA) where: Base-Base interactions energy: -1512.985 where: short stacking energy: -634.546 Base-Backbone interact. energy: -1.171 local terms energy: -585.196697 where: bonds (distance) C4'-P energy: -103.589 bonds (distance) P-C4' energy: -107.048 flat angles C4'-P-C4' energy: -124.704 flat angles P-C4'-P energy: -76.154 tors. eta vs tors. theta energy: -173.702 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2076.684386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.684386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.131100 (E_RNA) where: Base-Base interactions energy: -1498.633 where: short stacking energy: -650.813 Base-Backbone interact. energy: 0.178 local terms energy: -584.676048 where: bonds (distance) C4'-P energy: -81.978 bonds (distance) P-C4' energy: -104.663 flat angles C4'-P-C4' energy: -124.377 flat angles P-C4'-P energy: -82.162 tors. eta vs tors. theta energy: -191.496 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1953.900038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.900038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.504168 (E_RNA) where: Base-Base interactions energy: -1410.415 where: short stacking energy: -606.886 Base-Backbone interact. energy: -2.738 local terms energy: -546.351003 where: bonds (distance) C4'-P energy: -94.023 bonds (distance) P-C4' energy: -90.369 flat angles C4'-P-C4' energy: -118.904 flat angles P-C4'-P energy: -84.830 tors. eta vs tors. theta energy: -158.226 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: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1934.511374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.511374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.991756 (E_RNA) where: Base-Base interactions energy: -1403.372 where: short stacking energy: -587.657 Base-Backbone interact. energy: -0.786 local terms energy: -537.833647 where: bonds (distance) C4'-P energy: -81.962 bonds (distance) P-C4' energy: -100.347 flat angles C4'-P-C4' energy: -124.284 flat angles P-C4'-P energy: -72.318 tors. eta vs tors. theta energy: -158.923 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1799.361935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.361935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.838101 (E_RNA) where: Base-Base interactions energy: -1328.210 where: short stacking energy: -554.861 Base-Backbone interact. energy: -2.957 local terms energy: -473.670848 where: bonds (distance) C4'-P energy: -76.483 bonds (distance) P-C4' energy: -89.442 flat angles C4'-P-C4' energy: -106.303 flat angles P-C4'-P energy: -66.723 tors. eta vs tors. theta energy: -134.720 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1688.669738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.669738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.365563 (E_RNA) where: Base-Base interactions energy: -1213.096 where: short stacking energy: -516.043 Base-Backbone interact. energy: -1.504 local terms energy: -477.765457 where: bonds (distance) C4'-P energy: -80.915 bonds (distance) P-C4' energy: -97.693 flat angles C4'-P-C4' energy: -106.866 flat angles P-C4'-P energy: -60.796 tors. eta vs tors. theta energy: -131.494 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1522.263466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.263466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.856858 (E_RNA) where: Base-Base interactions energy: -1111.657 where: short stacking energy: -448.471 Base-Backbone interact. energy: -2.945 local terms energy: -413.254599 where: bonds (distance) C4'-P energy: -76.893 bonds (distance) P-C4' energy: -79.684 flat angles C4'-P-C4' energy: -100.109 flat angles P-C4'-P energy: -69.882 tors. eta vs tors. theta energy: -86.686 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1528.152655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.152655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.211455 (E_RNA) where: Base-Base interactions energy: -1098.450 where: short stacking energy: -443.933 Base-Backbone interact. energy: -1.625 local terms energy: -438.136872 where: bonds (distance) C4'-P energy: -80.710 bonds (distance) P-C4' energy: -92.111 flat angles C4'-P-C4' energy: -111.347 flat angles P-C4'-P energy: -54.338 tors. eta vs tors. theta energy: -99.631 Dist. restrs. and SS energy: 10.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2236.802255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.802255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.186465 (E_RNA) where: Base-Base interactions energy: -1606.335 where: short stacking energy: -671.187 Base-Backbone interact. energy: -2.193 local terms energy: -631.658632 where: bonds (distance) C4'-P energy: -109.674 bonds (distance) P-C4' energy: -99.361 flat angles C4'-P-C4' energy: -138.904 flat angles P-C4'-P energy: -95.445 tors. eta vs tors. theta energy: -188.275 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2154.025265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.025265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.734489 (E_RNA) where: Base-Base interactions energy: -1568.098 where: short stacking energy: -626.017 Base-Backbone interact. energy: -1.644 local terms energy: -585.992998 where: bonds (distance) C4'-P energy: -99.097 bonds (distance) P-C4' energy: -120.840 flat angles C4'-P-C4' energy: -109.902 flat angles P-C4'-P energy: -80.849 tors. eta vs tors. theta energy: -175.306 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: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2103.452559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.452559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.947127 (E_RNA) where: Base-Base interactions energy: -1512.961 where: short stacking energy: -631.658 Base-Backbone interact. energy: -0.645 local terms energy: -592.341324 where: bonds (distance) C4'-P energy: -101.202 bonds (distance) P-C4' energy: -109.457 flat angles C4'-P-C4' energy: -123.272 flat angles P-C4'-P energy: -84.910 tors. eta vs tors. theta energy: -173.499 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2055.004919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.004919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.385684 (E_RNA) where: Base-Base interactions energy: -1464.944 where: short stacking energy: -623.377 Base-Backbone interact. energy: -1.495 local terms energy: -593.946656 where: bonds (distance) C4'-P energy: -103.174 bonds (distance) P-C4' energy: -101.343 flat angles C4'-P-C4' energy: -122.904 flat angles P-C4'-P energy: -85.128 tors. eta vs tors. theta energy: -181.399 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: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1964.287712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.287712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.565944 (E_RNA) where: Base-Base interactions energy: -1405.950 where: short stacking energy: -596.150 Base-Backbone interact. energy: 0.511 local terms energy: -563.126159 where: bonds (distance) C4'-P energy: -106.933 bonds (distance) P-C4' energy: -95.442 flat angles C4'-P-C4' energy: -125.923 flat angles P-C4'-P energy: -76.260 tors. eta vs tors. theta energy: -158.568 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1917.429836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.429836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.577810 (E_RNA) where: Base-Base interactions energy: -1408.079 where: short stacking energy: -575.325 Base-Backbone interact. energy: -0.318 local terms energy: -516.181179 where: bonds (distance) C4'-P energy: -91.400 bonds (distance) P-C4' energy: -90.089 flat angles C4'-P-C4' energy: -105.302 flat angles P-C4'-P energy: -73.272 tors. eta vs tors. theta energy: -156.119 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: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1813.103131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.103131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.053859 (E_RNA) where: Base-Base interactions energy: -1334.979 where: short stacking energy: -560.257 Base-Backbone interact. energy: -2.275 local terms energy: -480.799373 where: bonds (distance) C4'-P energy: -70.418 bonds (distance) P-C4' energy: -108.676 flat angles C4'-P-C4' energy: -103.524 flat angles P-C4'-P energy: -64.921 tors. eta vs tors. theta energy: -133.260 Dist. restrs. and SS energy: 4.951 (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: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1701.516822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.516822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.525654 (E_RNA) where: Base-Base interactions energy: -1239.844 where: short stacking energy: -513.241 Base-Backbone interact. energy: -0.870 local terms energy: -466.811686 where: bonds (distance) C4'-P energy: -85.259 bonds (distance) P-C4' energy: -84.361 flat angles C4'-P-C4' energy: -116.385 flat angles P-C4'-P energy: -60.575 tors. eta vs tors. theta energy: -120.231 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: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1510.860945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.860945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.241116 (E_RNA) where: Base-Base interactions energy: -1076.801 where: short stacking energy: -447.972 Base-Backbone interact. energy: -2.406 local terms energy: -444.034331 where: bonds (distance) C4'-P energy: -90.019 bonds (distance) P-C4' energy: -84.607 flat angles C4'-P-C4' energy: -98.184 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -119.218 Dist. restrs. and SS energy: 12.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1549.542574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.542574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.471334 (E_RNA) where: Base-Base interactions energy: -1104.189 where: short stacking energy: -448.820 Base-Backbone interact. energy: -1.953 local terms energy: -450.328901 where: bonds (distance) C4'-P energy: -91.858 bonds (distance) P-C4' energy: -89.308 flat angles C4'-P-C4' energy: -83.472 flat angles P-C4'-P energy: -73.130 tors. eta vs tors. theta energy: -112.562 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2237.393303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.393303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.466381 (E_RNA) where: Base-Base interactions energy: -1625.062 where: short stacking energy: -674.102 Base-Backbone interact. energy: -1.468 local terms energy: -614.936317 where: bonds (distance) C4'-P energy: -111.137 bonds (distance) P-C4' energy: -107.063 flat angles C4'-P-C4' energy: -131.429 flat angles P-C4'-P energy: -79.004 tors. eta vs tors. theta energy: -186.303 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2173.603967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.603967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.611477 (E_RNA) where: Base-Base interactions energy: -1571.495 where: short stacking energy: -629.412 Base-Backbone interact. energy: -0.170 local terms energy: -602.946682 where: bonds (distance) C4'-P energy: -96.143 bonds (distance) P-C4' energy: -116.720 flat angles C4'-P-C4' energy: -131.541 flat angles P-C4'-P energy: -84.822 tors. eta vs tors. theta energy: -173.721 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2077.009348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.009348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.636777 (E_RNA) where: Base-Base interactions energy: -1490.189 where: short stacking energy: -622.337 Base-Backbone interact. energy: 0.084 local terms energy: -588.532244 where: bonds (distance) C4'-P energy: -95.315 bonds (distance) P-C4' energy: -108.007 flat angles C4'-P-C4' energy: -125.738 flat angles P-C4'-P energy: -92.063 tors. eta vs tors. theta energy: -167.410 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2056.197087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.197087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.940471 (E_RNA) where: Base-Base interactions energy: -1488.913 where: short stacking energy: -629.115 Base-Backbone interact. energy: -2.916 local terms energy: -570.111680 where: bonds (distance) C4'-P energy: -85.662 bonds (distance) P-C4' energy: -106.900 flat angles C4'-P-C4' energy: -113.825 flat angles P-C4'-P energy: -88.625 tors. eta vs tors. theta energy: -175.100 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: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1968.219499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.219499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.580303 (E_RNA) where: Base-Base interactions energy: -1432.847 where: short stacking energy: -584.764 Base-Backbone interact. energy: -3.998 local terms energy: -533.735145 where: bonds (distance) C4'-P energy: -100.490 bonds (distance) P-C4' energy: -111.706 flat angles C4'-P-C4' energy: -102.283 flat angles P-C4'-P energy: -64.968 tors. eta vs tors. theta energy: -154.287 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: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1917.767275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.767275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.325295 (E_RNA) where: Base-Base interactions energy: -1422.462 where: short stacking energy: -573.708 Base-Backbone interact. energy: -2.900 local terms energy: -502.963301 where: bonds (distance) C4'-P energy: -80.499 bonds (distance) P-C4' energy: -83.048 flat angles C4'-P-C4' energy: -113.713 flat angles P-C4'-P energy: -73.053 tors. eta vs tors. theta energy: -152.650 Dist. restrs. and SS energy: 10.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1784.925907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.925907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.139849 (E_RNA) where: Base-Base interactions energy: -1320.849 where: short stacking energy: -548.042 Base-Backbone interact. energy: 0.347 local terms energy: -471.637918 where: bonds (distance) C4'-P energy: -83.268 bonds (distance) P-C4' energy: -83.082 flat angles C4'-P-C4' energy: -112.451 flat angles P-C4'-P energy: -56.532 tors. eta vs tors. theta energy: -136.305 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1592.540145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.540145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.591637 (E_RNA) where: Base-Base interactions energy: -1138.601 where: short stacking energy: -466.512 Base-Backbone interact. energy: -1.356 local terms energy: -465.634731 where: bonds (distance) C4'-P energy: -86.580 bonds (distance) P-C4' energy: -92.234 flat angles C4'-P-C4' energy: -114.030 flat angles P-C4'-P energy: -54.677 tors. eta vs tors. theta energy: -118.114 Dist. restrs. and SS energy: 13.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1647.377384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.377384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.012250 (E_RNA) where: Base-Base interactions energy: -1189.116 where: short stacking energy: -504.812 Base-Backbone interact. energy: -0.116 local terms energy: -461.779931 where: bonds (distance) C4'-P energy: -78.360 bonds (distance) P-C4' energy: -97.613 flat angles C4'-P-C4' energy: -92.703 flat angles P-C4'-P energy: -69.858 tors. eta vs tors. theta energy: -123.246 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1511.418366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.418366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.084406 (E_RNA) where: Base-Base interactions energy: -1088.836 where: short stacking energy: -458.684 Base-Backbone interact. energy: -2.996 local terms energy: -433.253186 where: bonds (distance) C4'-P energy: -96.130 bonds (distance) P-C4' energy: -81.112 flat angles C4'-P-C4' energy: -88.721 flat angles P-C4'-P energy: -55.035 tors. eta vs tors. theta energy: -112.255 Dist. restrs. and SS energy: 13.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2250.777451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.777451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.845802 (E_RNA) where: Base-Base interactions energy: -1615.698 where: short stacking energy: -663.734 Base-Backbone interact. energy: 2.326 local terms energy: -638.473652 where: bonds (distance) C4'-P energy: -118.214 bonds (distance) P-C4' energy: -112.866 flat angles C4'-P-C4' energy: -138.745 flat angles P-C4'-P energy: -88.836 tors. eta vs tors. theta energy: -179.814 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2172.196930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.196930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.906099 (E_RNA) where: Base-Base interactions energy: -1584.903 where: short stacking energy: -664.591 Base-Backbone interact. energy: -3.123 local terms energy: -589.879743 where: bonds (distance) C4'-P energy: -110.237 bonds (distance) P-C4' energy: -105.531 flat angles C4'-P-C4' energy: -119.435 flat angles P-C4'-P energy: -75.723 tors. eta vs tors. theta energy: -178.953 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: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2060.250371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.250371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.215568 (E_RNA) where: Base-Base interactions energy: -1463.412 where: short stacking energy: -613.843 Base-Backbone interact. energy: 1.000 local terms energy: -600.803578 where: bonds (distance) C4'-P energy: -105.537 bonds (distance) P-C4' energy: -121.343 flat angles C4'-P-C4' energy: -129.518 flat angles P-C4'-P energy: -80.472 tors. eta vs tors. theta energy: -163.933 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2022.321830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.321830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.667240 (E_RNA) where: Base-Base interactions energy: -1453.483 where: short stacking energy: -580.404 Base-Backbone interact. energy: -4.430 local terms energy: -568.755027 where: bonds (distance) C4'-P energy: -101.362 bonds (distance) P-C4' energy: -107.359 flat angles C4'-P-C4' energy: -120.148 flat angles P-C4'-P energy: -72.169 tors. eta vs tors. theta energy: -167.717 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1953.985461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.985461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.099960 (E_RNA) where: Base-Base interactions energy: -1403.106 where: short stacking energy: -591.350 Base-Backbone interact. energy: -1.471 local terms energy: -552.522481 where: bonds (distance) C4'-P energy: -89.153 bonds (distance) P-C4' energy: -104.561 flat angles C4'-P-C4' energy: -118.681 flat angles P-C4'-P energy: -72.373 tors. eta vs tors. theta energy: -167.755 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1887.972965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.972965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.554352 (E_RNA) where: Base-Base interactions energy: -1359.764 where: short stacking energy: -542.857 Base-Backbone interact. energy: 2.683 local terms energy: -540.473203 where: bonds (distance) C4'-P energy: -101.728 bonds (distance) P-C4' energy: -97.427 flat angles C4'-P-C4' energy: -117.347 flat angles P-C4'-P energy: -77.966 tors. eta vs tors. theta energy: -146.005 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: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1795.570736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.570736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.035645 (E_RNA) where: Base-Base interactions energy: -1270.564 where: short stacking energy: -494.747 Base-Backbone interact. energy: -3.818 local terms energy: -527.653402 where: bonds (distance) C4'-P energy: -95.275 bonds (distance) P-C4' energy: -118.586 flat angles C4'-P-C4' energy: -112.499 flat angles P-C4'-P energy: -61.427 tors. eta vs tors. theta energy: -139.866 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: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1592.682366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.682366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.403110 (E_RNA) where: Base-Base interactions energy: -1139.895 where: short stacking energy: -468.887 Base-Backbone interact. energy: -4.385 local terms energy: -454.123471 where: bonds (distance) C4'-P energy: -92.962 bonds (distance) P-C4' energy: -88.155 flat angles C4'-P-C4' energy: -99.306 flat angles P-C4'-P energy: -69.760 tors. eta vs tors. theta energy: -103.940 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1666.251231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.251231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.491633 (E_RNA) where: Base-Base interactions energy: -1208.287 where: short stacking energy: -508.636 Base-Backbone interact. energy: -3.821 local terms energy: -459.383447 where: bonds (distance) C4'-P energy: -78.877 bonds (distance) P-C4' energy: -97.920 flat angles C4'-P-C4' energy: -98.030 flat angles P-C4'-P energy: -60.060 tors. eta vs tors. theta energy: -124.496 Dist. restrs. and SS energy: 5.240 (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: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1507.957401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.957401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.453562 (E_RNA) where: Base-Base interactions energy: -1093.405 where: short stacking energy: -445.636 Base-Backbone interact. energy: 1.086 local terms energy: -428.134000 where: bonds (distance) C4'-P energy: -80.679 bonds (distance) P-C4' energy: -90.420 flat angles C4'-P-C4' energy: -81.067 flat angles P-C4'-P energy: -70.749 tors. eta vs tors. theta energy: -105.219 Dist. restrs. and SS energy: 12.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2209.189139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.189139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.267337 (E_RNA) where: Base-Base interactions energy: -1617.546 where: short stacking energy: -668.648 Base-Backbone interact. energy: 0.649 local terms energy: -594.370375 where: bonds (distance) C4'-P energy: -93.700 bonds (distance) P-C4' energy: -108.707 flat angles C4'-P-C4' energy: -125.269 flat angles P-C4'-P energy: -87.517 tors. eta vs tors. theta energy: -179.178 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: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2206.446190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.446190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.548154 (E_RNA) where: Base-Base interactions energy: -1604.678 where: short stacking energy: -657.119 Base-Backbone interact. energy: -1.023 local terms energy: -602.847287 where: bonds (distance) C4'-P energy: -107.176 bonds (distance) P-C4' energy: -107.507 flat angles C4'-P-C4' energy: -127.592 flat angles P-C4'-P energy: -81.007 tors. eta vs tors. theta energy: -179.565 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2084.682888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.682888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.261417 (E_RNA) where: Base-Base interactions energy: -1513.941 where: short stacking energy: -618.063 Base-Backbone interact. energy: -0.588 local terms energy: -572.732380 where: bonds (distance) C4'-P energy: -100.475 bonds (distance) P-C4' energy: -100.410 flat angles C4'-P-C4' energy: -123.606 flat angles P-C4'-P energy: -84.240 tors. eta vs tors. theta energy: -164.001 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: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1976.551642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.551642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.851542 (E_RNA) where: Base-Base interactions energy: -1400.066 where: short stacking energy: -576.827 Base-Backbone interact. energy: -3.243 local terms energy: -577.541668 where: bonds (distance) C4'-P energy: -100.470 bonds (distance) P-C4' energy: -111.790 flat angles C4'-P-C4' energy: -119.761 flat angles P-C4'-P energy: -86.676 tors. eta vs tors. theta energy: -158.845 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1989.875172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.875172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.400131 (E_RNA) where: Base-Base interactions energy: -1410.384 where: short stacking energy: -584.096 Base-Backbone interact. energy: -1.667 local terms energy: -582.349370 where: bonds (distance) C4'-P energy: -104.165 bonds (distance) P-C4' energy: -115.880 flat angles C4'-P-C4' energy: -120.417 flat angles P-C4'-P energy: -74.722 tors. eta vs tors. theta energy: -167.166 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: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1923.204094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.204094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.922748 (E_RNA) where: Base-Base interactions energy: -1413.844 where: short stacking energy: -571.164 Base-Backbone interact. energy: -1.834 local terms energy: -513.245033 where: bonds (distance) C4'-P energy: -86.950 bonds (distance) P-C4' energy: -110.120 flat angles C4'-P-C4' energy: -115.792 flat angles P-C4'-P energy: -65.494 tors. eta vs tors. theta energy: -134.890 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: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1789.466512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.466512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.016607 (E_RNA) where: Base-Base interactions energy: -1296.631 where: short stacking energy: -536.617 Base-Backbone interact. energy: 1.092 local terms energy: -502.477238 where: bonds (distance) C4'-P energy: -95.926 bonds (distance) P-C4' energy: -92.733 flat angles C4'-P-C4' energy: -107.418 flat angles P-C4'-P energy: -76.632 tors. eta vs tors. theta energy: -129.768 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1585.777237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.777237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.868198 (E_RNA) where: Base-Base interactions energy: -1110.307 where: short stacking energy: -476.761 Base-Backbone interact. energy: -4.271 local terms energy: -483.290361 where: bonds (distance) C4'-P energy: -90.440 bonds (distance) P-C4' energy: -94.907 flat angles C4'-P-C4' energy: -109.607 flat angles P-C4'-P energy: -68.921 tors. eta vs tors. theta energy: -119.415 Dist. restrs. and SS energy: 12.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1639.037936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.037936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.730297 (E_RNA) where: Base-Base interactions energy: -1202.838 where: short stacking energy: -463.724 Base-Backbone interact. energy: -0.596 local terms energy: -442.296742 where: bonds (distance) C4'-P energy: -84.423 bonds (distance) P-C4' energy: -74.674 flat angles C4'-P-C4' energy: -94.142 flat angles P-C4'-P energy: -68.438 tors. eta vs tors. theta energy: -120.620 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1525.499385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.499385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.777077 (E_RNA) where: Base-Base interactions energy: -1105.477 where: short stacking energy: -452.028 Base-Backbone interact. energy: 3.200 local terms energy: -431.500511 where: bonds (distance) C4'-P energy: -80.248 bonds (distance) P-C4' energy: -89.134 flat angles C4'-P-C4' energy: -101.114 flat angles P-C4'-P energy: -49.988 tors. eta vs tors. theta energy: -111.016 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2240.259934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.259934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.743200 (E_RNA) where: Base-Base interactions energy: -1634.624 where: short stacking energy: -671.035 Base-Backbone interact. energy: -1.791 local terms energy: -607.328462 where: bonds (distance) C4'-P energy: -102.813 bonds (distance) P-C4' energy: -104.340 flat angles C4'-P-C4' energy: -133.789 flat angles P-C4'-P energy: -82.376 tors. eta vs tors. theta energy: -184.010 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2195.870490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.870490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.653222 (E_RNA) where: Base-Base interactions energy: -1580.342 where: short stacking energy: -648.095 Base-Backbone interact. energy: -2.446 local terms energy: -615.865084 where: bonds (distance) C4'-P energy: -104.955 bonds (distance) P-C4' energy: -114.367 flat angles C4'-P-C4' energy: -128.603 flat angles P-C4'-P energy: -88.421 tors. eta vs tors. theta energy: -179.519 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2108.225247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.225247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.064041 (E_RNA) where: Base-Base interactions energy: -1498.304 where: short stacking energy: -624.220 Base-Backbone interact. energy: -0.641 local terms energy: -611.118854 where: bonds (distance) C4'-P energy: -110.959 bonds (distance) P-C4' energy: -105.088 flat angles C4'-P-C4' energy: -122.810 flat angles P-C4'-P energy: -98.784 tors. eta vs tors. theta energy: -173.477 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1996.163597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.163597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.469653 (E_RNA) where: Base-Base interactions energy: -1430.369 where: short stacking energy: -591.592 Base-Backbone interact. energy: 0.661 local terms energy: -571.761924 where: bonds (distance) C4'-P energy: -103.598 bonds (distance) P-C4' energy: -108.633 flat angles C4'-P-C4' energy: -118.318 flat angles P-C4'-P energy: -79.759 tors. eta vs tors. theta energy: -161.454 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1957.030577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.030577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.338664 (E_RNA) where: Base-Base interactions energy: -1391.367 where: short stacking energy: -587.798 Base-Backbone interact. energy: -2.408 local terms energy: -568.563706 where: bonds (distance) C4'-P energy: -94.007 bonds (distance) P-C4' energy: -89.436 flat angles C4'-P-C4' energy: -122.471 flat angles P-C4'-P energy: -89.103 tors. eta vs tors. theta energy: -173.546 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: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1910.069859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.069859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.969039 (E_RNA) where: Base-Base interactions energy: -1422.782 where: short stacking energy: -580.656 Base-Backbone interact. energy: 1.534 local terms energy: -499.721054 where: bonds (distance) C4'-P energy: -74.402 bonds (distance) P-C4' energy: -104.645 flat angles C4'-P-C4' energy: -111.091 flat angles P-C4'-P energy: -63.750 tors. eta vs tors. theta energy: -145.833 Dist. restrs. and SS energy: 10.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1797.087501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.087501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.757814 (E_RNA) where: Base-Base interactions energy: -1313.266 where: short stacking energy: -500.565 Base-Backbone interact. energy: -1.307 local terms energy: -492.185056 where: bonds (distance) C4'-P energy: -92.866 bonds (distance) P-C4' energy: -95.512 flat angles C4'-P-C4' energy: -109.183 flat angles P-C4'-P energy: -68.066 tors. eta vs tors. theta energy: -126.558 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: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1578.663069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.663069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.537618 (E_RNA) where: Base-Base interactions energy: -1143.792 where: short stacking energy: -470.559 Base-Backbone interact. energy: 0.241 local terms energy: -446.986507 where: bonds (distance) C4'-P energy: -76.534 bonds (distance) P-C4' energy: -87.809 flat angles C4'-P-C4' energy: -101.162 flat angles P-C4'-P energy: -64.452 tors. eta vs tors. theta energy: -117.030 Dist. restrs. and SS energy: 11.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1612.646248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.646248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.065098 (E_RNA) where: Base-Base interactions energy: -1167.418 where: short stacking energy: -484.132 Base-Backbone interact. energy: -1.118 local terms energy: -448.528673 where: bonds (distance) C4'-P energy: -87.408 bonds (distance) P-C4' energy: -88.436 flat angles C4'-P-C4' energy: -89.300 flat angles P-C4'-P energy: -74.202 tors. eta vs tors. theta energy: -109.183 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1587.360069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.360069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.279817 (E_RNA) where: Base-Base interactions energy: -1125.102 where: short stacking energy: -466.847 Base-Backbone interact. energy: -2.504 local terms energy: -468.674227 where: bonds (distance) C4'-P energy: -80.974 bonds (distance) P-C4' energy: -101.389 flat angles C4'-P-C4' energy: -103.602 flat angles P-C4'-P energy: -64.625 tors. eta vs tors. theta energy: -118.084 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2252.386369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.386369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.645924 (E_RNA) where: Base-Base interactions energy: -1615.628 where: short stacking energy: -668.299 Base-Backbone interact. energy: -1.584 local terms energy: -639.434081 where: bonds (distance) C4'-P energy: -112.059 bonds (distance) P-C4' energy: -125.512 flat angles C4'-P-C4' energy: -140.143 flat angles P-C4'-P energy: -77.583 tors. eta vs tors. theta energy: -184.136 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2149.022299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.022299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.505887 (E_RNA) where: Base-Base interactions energy: -1548.914 where: short stacking energy: -625.043 Base-Backbone interact. energy: -3.858 local terms energy: -601.734686 where: bonds (distance) C4'-P energy: -108.400 bonds (distance) P-C4' energy: -110.822 flat angles C4'-P-C4' energy: -124.371 flat angles P-C4'-P energy: -85.156 tors. eta vs tors. theta energy: -172.985 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2081.755264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.755264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.291018 (E_RNA) where: Base-Base interactions energy: -1496.334 where: short stacking energy: -609.528 Base-Backbone interact. energy: 5.086 local terms energy: -593.042312 where: bonds (distance) C4'-P energy: -113.203 bonds (distance) P-C4' energy: -108.272 flat angles C4'-P-C4' energy: -118.974 flat angles P-C4'-P energy: -75.952 tors. eta vs tors. theta energy: -176.641 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: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2001.186996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.186996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.278481 (E_RNA) where: Base-Base interactions energy: -1420.941 where: short stacking energy: -598.998 Base-Backbone interact. energy: -0.939 local terms energy: -585.398204 where: bonds (distance) C4'-P energy: -94.426 bonds (distance) P-C4' energy: -100.617 flat angles C4'-P-C4' energy: -129.965 flat angles P-C4'-P energy: -88.917 tors. eta vs tors. theta energy: -171.473 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: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1987.991851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.991851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.006946 (E_RNA) where: Base-Base interactions energy: -1415.717 where: short stacking energy: -583.680 Base-Backbone interact. energy: -2.114 local terms energy: -574.176576 where: bonds (distance) C4'-P energy: -98.878 bonds (distance) P-C4' energy: -103.809 flat angles C4'-P-C4' energy: -120.936 flat angles P-C4'-P energy: -84.504 tors. eta vs tors. theta energy: -166.049 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1885.037024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.037024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.031841 (E_RNA) where: Base-Base interactions energy: -1387.460 where: short stacking energy: -545.845 Base-Backbone interact. energy: -2.713 local terms energy: -503.858185 where: bonds (distance) C4'-P energy: -94.137 bonds (distance) P-C4' energy: -100.760 flat angles C4'-P-C4' energy: -100.719 flat angles P-C4'-P energy: -82.452 tors. eta vs tors. theta energy: -125.790 Dist. restrs. and SS energy: 8.995 (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: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1838.756792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.756792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.400307 (E_RNA) where: Base-Base interactions energy: -1347.191 where: short stacking energy: -538.283 Base-Backbone interact. energy: -1.387 local terms energy: -499.822774 where: bonds (distance) C4'-P energy: -93.858 bonds (distance) P-C4' energy: -85.474 flat angles C4'-P-C4' energy: -113.734 flat angles P-C4'-P energy: -63.376 tors. eta vs tors. theta energy: -143.381 Dist. restrs. and SS energy: 9.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1695.816275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.816275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.989556 (E_RNA) where: Base-Base interactions energy: -1222.885 where: short stacking energy: -478.333 Base-Backbone interact. energy: 2.355 local terms energy: -484.458929 where: bonds (distance) C4'-P energy: -94.747 bonds (distance) P-C4' energy: -82.412 flat angles C4'-P-C4' energy: -109.571 flat angles P-C4'-P energy: -83.756 tors. eta vs tors. theta energy: -113.973 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: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1538.422593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.422593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.497537 (E_RNA) where: Base-Base interactions energy: -1119.313 where: short stacking energy: -441.143 Base-Backbone interact. energy: 1.452 local terms energy: -429.636834 where: bonds (distance) C4'-P energy: -77.339 bonds (distance) P-C4' energy: -79.519 flat angles C4'-P-C4' energy: -101.993 flat angles P-C4'-P energy: -70.837 tors. eta vs tors. theta energy: -99.949 Dist. restrs. and SS energy: 9.075 (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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1531.404447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.404447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.927675 (E_RNA) where: Base-Base interactions energy: -1092.908 where: short stacking energy: -432.109 Base-Backbone interact. energy: -1.815 local terms energy: -443.203912 where: bonds (distance) C4'-P energy: -77.770 bonds (distance) P-C4' energy: -97.915 flat angles C4'-P-C4' energy: -105.135 flat angles P-C4'-P energy: -60.213 tors. eta vs tors. theta energy: -102.171 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: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2247.919368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.919368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.984241 (E_RNA) where: Base-Base interactions energy: -1630.741 where: short stacking energy: -678.705 Base-Backbone interact. energy: -2.809 local terms energy: -617.434666 where: bonds (distance) C4'-P energy: -103.039 bonds (distance) P-C4' energy: -107.300 flat angles C4'-P-C4' energy: -131.257 flat angles P-C4'-P energy: -93.983 tors. eta vs tors. theta energy: -181.855 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2152.202139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.202139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.917956 (E_RNA) where: Base-Base interactions energy: -1560.997 where: short stacking energy: -648.580 Base-Backbone interact. energy: -2.570 local terms energy: -590.350928 where: bonds (distance) C4'-P energy: -97.483 bonds (distance) P-C4' energy: -92.265 flat angles C4'-P-C4' energy: -133.299 flat angles P-C4'-P energy: -95.939 tors. eta vs tors. theta energy: -171.365 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: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2107.094819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.094819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.982331 (E_RNA) where: Base-Base interactions energy: -1514.464 where: short stacking energy: -634.021 Base-Backbone interact. energy: 1.201 local terms energy: -596.719898 where: bonds (distance) C4'-P energy: -107.994 bonds (distance) P-C4' energy: -97.391 flat angles C4'-P-C4' energy: -123.870 flat angles P-C4'-P energy: -90.028 tors. eta vs tors. theta energy: -177.437 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2010.940524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.940524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.317129 (E_RNA) where: Base-Base interactions energy: -1441.252 where: short stacking energy: -612.468 Base-Backbone interact. energy: -0.940 local terms energy: -574.124685 where: bonds (distance) C4'-P energy: -105.809 bonds (distance) P-C4' energy: -96.027 flat angles C4'-P-C4' energy: -118.440 flat angles P-C4'-P energy: -81.891 tors. eta vs tors. theta energy: -171.958 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1972.629016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.629016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.832623 (E_RNA) where: Base-Base interactions energy: -1428.394 where: short stacking energy: -600.114 Base-Backbone interact. energy: -1.688 local terms energy: -545.751395 where: bonds (distance) C4'-P energy: -96.591 bonds (distance) P-C4' energy: -105.520 flat angles C4'-P-C4' energy: -120.754 flat angles P-C4'-P energy: -66.741 tors. eta vs tors. theta energy: -156.146 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1838.773277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.773277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.281956 (E_RNA) where: Base-Base interactions energy: -1337.784 where: short stacking energy: -549.771 Base-Backbone interact. energy: -4.557 local terms energy: -500.940190 where: bonds (distance) C4'-P energy: -89.586 bonds (distance) P-C4' energy: -86.495 flat angles C4'-P-C4' energy: -116.223 flat angles P-C4'-P energy: -70.761 tors. eta vs tors. theta energy: -137.874 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1838.630312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.630312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.548761 (E_RNA) where: Base-Base interactions energy: -1347.568 where: short stacking energy: -521.345 Base-Backbone interact. energy: 0.344 local terms energy: -496.325226 where: bonds (distance) C4'-P energy: -97.441 bonds (distance) P-C4' energy: -107.319 flat angles C4'-P-C4' energy: -107.678 flat angles P-C4'-P energy: -50.758 tors. eta vs tors. theta energy: -133.129 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1687.204303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.204303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.202209 (E_RNA) where: Base-Base interactions energy: -1194.052 where: short stacking energy: -491.611 Base-Backbone interact. energy: -0.024 local terms energy: -500.126901 where: bonds (distance) C4'-P energy: -92.806 bonds (distance) P-C4' energy: -91.133 flat angles C4'-P-C4' energy: -111.379 flat angles P-C4'-P energy: -79.596 tors. eta vs tors. theta energy: -125.214 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: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1588.057140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.057140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.605942 (E_RNA) where: Base-Base interactions energy: -1111.255 where: short stacking energy: -443.309 Base-Backbone interact. energy: 3.436 local terms energy: -486.787021 where: bonds (distance) C4'-P energy: -107.002 bonds (distance) P-C4' energy: -103.402 flat angles C4'-P-C4' energy: -112.601 flat angles P-C4'-P energy: -61.033 tors. eta vs tors. theta energy: -102.750 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: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1510.378733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.378733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.333746 (E_RNA) where: Base-Base interactions energy: -1074.199 where: short stacking energy: -450.782 Base-Backbone interact. energy: -1.248 local terms energy: -444.886971 where: bonds (distance) C4'-P energy: -79.021 bonds (distance) P-C4' energy: -96.030 flat angles C4'-P-C4' energy: -100.911 flat angles P-C4'-P energy: -56.586 tors. eta vs tors. theta energy: -112.339 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: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2269.594072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.594072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.876015 (E_RNA) where: Base-Base interactions energy: -1636.354 where: short stacking energy: -677.885 Base-Backbone interact. energy: -2.568 local terms energy: -633.954126 where: bonds (distance) C4'-P energy: -116.337 bonds (distance) P-C4' energy: -118.373 flat angles C4'-P-C4' energy: -130.220 flat angles P-C4'-P energy: -85.990 tors. eta vs tors. theta energy: -183.033 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2150.818392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.818392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.416398 (E_RNA) where: Base-Base interactions energy: -1557.733 where: short stacking energy: -649.913 Base-Backbone interact. energy: -1.999 local terms energy: -593.684075 where: bonds (distance) C4'-P energy: -108.115 bonds (distance) P-C4' energy: -106.751 flat angles C4'-P-C4' energy: -125.507 flat angles P-C4'-P energy: -81.898 tors. eta vs tors. theta energy: -171.413 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2092.521602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.521602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.960718 (E_RNA) where: Base-Base interactions energy: -1519.801 where: short stacking energy: -634.733 Base-Backbone interact. energy: -0.550 local terms energy: -573.610091 where: bonds (distance) C4'-P energy: -108.171 bonds (distance) P-C4' energy: -96.216 flat angles C4'-P-C4' energy: -117.957 flat angles P-C4'-P energy: -76.941 tors. eta vs tors. theta energy: -174.325 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2004.115394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.115394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.227717 (E_RNA) where: Base-Base interactions energy: -1440.129 where: short stacking energy: -576.607 Base-Backbone interact. energy: -1.659 local terms energy: -569.439907 where: bonds (distance) C4'-P energy: -104.368 bonds (distance) P-C4' energy: -92.342 flat angles C4'-P-C4' energy: -129.492 flat angles P-C4'-P energy: -87.201 tors. eta vs tors. theta energy: -156.037 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: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1947.420924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.420924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.014374 (E_RNA) where: Base-Base interactions energy: -1417.748 where: short stacking energy: -575.761 Base-Backbone interact. energy: 1.441 local terms energy: -533.707147 where: bonds (distance) C4'-P energy: -90.842 bonds (distance) P-C4' energy: -102.101 flat angles C4'-P-C4' energy: -107.156 flat angles P-C4'-P energy: -78.746 tors. eta vs tors. theta energy: -154.863 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1883.051108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.051108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.442033 (E_RNA) where: Base-Base interactions energy: -1354.173 where: short stacking energy: -546.885 Base-Backbone interact. energy: -2.996 local terms energy: -534.272786 where: bonds (distance) C4'-P energy: -89.104 bonds (distance) P-C4' energy: -97.795 flat angles C4'-P-C4' energy: -108.982 flat angles P-C4'-P energy: -91.991 tors. eta vs tors. theta energy: -146.401 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1827.207938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.207938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.753910 (E_RNA) where: Base-Base interactions energy: -1335.115 where: short stacking energy: -561.677 Base-Backbone interact. energy: -3.448 local terms energy: -496.190295 where: bonds (distance) C4'-P energy: -83.055 bonds (distance) P-C4' energy: -76.536 flat angles C4'-P-C4' energy: -118.626 flat angles P-C4'-P energy: -67.336 tors. eta vs tors. theta energy: -150.637 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1621.299232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.299232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.962885 (E_RNA) where: Base-Base interactions energy: -1171.025 where: short stacking energy: -500.336 Base-Backbone interact. energy: 0.472 local terms energy: -454.409581 where: bonds (distance) C4'-P energy: -97.303 bonds (distance) P-C4' energy: -103.288 flat angles C4'-P-C4' energy: -84.396 flat angles P-C4'-P energy: -56.237 tors. eta vs tors. theta energy: -113.186 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1593.528397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.528397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.204310 (E_RNA) where: Base-Base interactions energy: -1125.463 where: short stacking energy: -508.637 Base-Backbone interact. energy: 0.158 local terms energy: -474.899529 where: bonds (distance) C4'-P energy: -77.893 bonds (distance) P-C4' energy: -97.103 flat angles C4'-P-C4' energy: -98.687 flat angles P-C4'-P energy: -66.372 tors. eta vs tors. theta energy: -134.844 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: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1448.667675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.667675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.500432 (E_RNA) where: Base-Base interactions energy: -1042.620 where: short stacking energy: -411.777 Base-Backbone interact. energy: 0.705 local terms energy: -422.586160 where: bonds (distance) C4'-P energy: -76.733 bonds (distance) P-C4' energy: -92.612 flat angles C4'-P-C4' energy: -96.298 flat angles P-C4'-P energy: -58.873 tors. eta vs tors. theta energy: -98.070 Dist. restrs. and SS energy: 15.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2252.590952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.590952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.300300 (E_RNA) where: Base-Base interactions energy: -1613.474 where: short stacking energy: -683.510 Base-Backbone interact. energy: -2.796 local terms energy: -639.030559 where: bonds (distance) C4'-P energy: -114.675 bonds (distance) P-C4' energy: -118.972 flat angles C4'-P-C4' energy: -132.970 flat angles P-C4'-P energy: -86.791 tors. eta vs tors. theta energy: -185.623 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2138.366993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.366993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.031446 (E_RNA) where: Base-Base interactions energy: -1561.056 where: short stacking energy: -644.264 Base-Backbone interact. energy: -0.685 local terms energy: -579.290080 where: bonds (distance) C4'-P energy: -92.938 bonds (distance) P-C4' energy: -116.292 flat angles C4'-P-C4' energy: -120.354 flat angles P-C4'-P energy: -81.077 tors. eta vs tors. theta energy: -168.628 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: 350 Temperature: 1.000000 Total energy: -2102.138870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.138870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.221855 (E_RNA) where: Base-Base interactions energy: -1528.433 where: short stacking energy: -636.866 Base-Backbone interact. energy: -0.734 local terms energy: -575.055245 where: bonds (distance) C4'-P energy: -91.087 bonds (distance) P-C4' energy: -105.543 flat angles C4'-P-C4' energy: -117.152 flat angles P-C4'-P energy: -88.025 tors. eta vs tors. theta energy: -173.248 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: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2031.493466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.493466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.935467 (E_RNA) where: Base-Base interactions energy: -1440.790 where: short stacking energy: -614.425 Base-Backbone interact. energy: -0.452 local terms energy: -593.693828 where: bonds (distance) C4'-P energy: -101.497 bonds (distance) P-C4' energy: -108.375 flat angles C4'-P-C4' energy: -129.046 flat angles P-C4'-P energy: -83.115 tors. eta vs tors. theta energy: -171.660 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1945.261605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.261605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.424218 (E_RNA) where: Base-Base interactions energy: -1439.971 where: short stacking energy: -581.780 Base-Backbone interact. energy: -0.560 local terms energy: -509.893230 where: bonds (distance) C4'-P energy: -82.739 bonds (distance) P-C4' energy: -95.529 flat angles C4'-P-C4' energy: -109.787 flat angles P-C4'-P energy: -87.887 tors. eta vs tors. theta energy: -133.952 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1926.858507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.858507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.272208 (E_RNA) where: Base-Base interactions energy: -1412.105 where: short stacking energy: -595.523 Base-Backbone interact. energy: 0.469 local terms energy: -521.636378 where: bonds (distance) C4'-P energy: -99.957 bonds (distance) P-C4' energy: -76.127 flat angles C4'-P-C4' energy: -117.049 flat angles P-C4'-P energy: -68.932 tors. eta vs tors. theta energy: -159.572 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1868.540826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.540826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.457632 (E_RNA) where: Base-Base interactions energy: -1364.610 where: short stacking energy: -548.431 Base-Backbone interact. energy: -1.422 local terms energy: -506.425690 where: bonds (distance) C4'-P energy: -95.122 bonds (distance) P-C4' energy: -86.180 flat angles C4'-P-C4' energy: -107.595 flat angles P-C4'-P energy: -67.085 tors. eta vs tors. theta energy: -150.442 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1629.546336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.546336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.258404 (E_RNA) where: Base-Base interactions energy: -1172.637 where: short stacking energy: -464.798 Base-Backbone interact. energy: 1.098 local terms energy: -461.718631 where: bonds (distance) C4'-P energy: -81.818 bonds (distance) P-C4' energy: -100.222 flat angles C4'-P-C4' energy: -96.455 flat angles P-C4'-P energy: -71.013 tors. eta vs tors. theta energy: -112.211 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1577.192879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.192879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.945699 (E_RNA) where: Base-Base interactions energy: -1157.252 where: short stacking energy: -479.539 Base-Backbone interact. energy: 6.575 local terms energy: -436.269141 where: bonds (distance) C4'-P energy: -90.241 bonds (distance) P-C4' energy: -83.615 flat angles C4'-P-C4' energy: -100.601 flat angles P-C4'-P energy: -50.902 tors. eta vs tors. theta energy: -110.911 Dist. restrs. and SS energy: 9.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1454.379738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.379738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.241544 (E_RNA) where: Base-Base interactions energy: -1024.121 where: short stacking energy: -440.467 Base-Backbone interact. energy: -1.064 local terms energy: -446.056548 where: bonds (distance) C4'-P energy: -84.534 bonds (distance) P-C4' energy: -92.801 flat angles C4'-P-C4' energy: -107.632 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -109.828 Dist. restrs. and SS energy: 16.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2267.384196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.384196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.944286 (E_RNA) where: Base-Base interactions energy: -1638.863 where: short stacking energy: -685.693 Base-Backbone interact. energy: -3.686 local terms energy: -627.395235 where: bonds (distance) C4'-P energy: -105.992 bonds (distance) P-C4' energy: -105.639 flat angles C4'-P-C4' energy: -140.510 flat angles P-C4'-P energy: -82.212 tors. eta vs tors. theta energy: -193.041 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2158.902388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.902388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.645320 (E_RNA) where: Base-Base interactions energy: -1564.256 where: short stacking energy: -636.827 Base-Backbone interact. energy: -0.196 local terms energy: -597.192704 where: bonds (distance) C4'-P energy: -105.770 bonds (distance) P-C4' energy: -112.691 flat angles C4'-P-C4' energy: -122.408 flat angles P-C4'-P energy: -84.969 tors. eta vs tors. theta energy: -171.355 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: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2092.206366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.206366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.772469 (E_RNA) where: Base-Base interactions energy: -1492.984 where: short stacking energy: -632.497 Base-Backbone interact. energy: -1.091 local terms energy: -600.697462 where: bonds (distance) C4'-P energy: -114.149 bonds (distance) P-C4' energy: -106.016 flat angles C4'-P-C4' energy: -126.393 flat angles P-C4'-P energy: -82.415 tors. eta vs tors. theta energy: -171.725 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1990.485847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.485847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.696231 (E_RNA) where: Base-Base interactions energy: -1450.622 where: short stacking energy: -620.850 Base-Backbone interact. energy: -2.218 local terms energy: -542.855864 where: bonds (distance) C4'-P energy: -81.980 bonds (distance) P-C4' energy: -86.243 flat angles C4'-P-C4' energy: -121.620 flat angles P-C4'-P energy: -85.347 tors. eta vs tors. theta energy: -167.666 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: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1997.111870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.111870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.609754 (E_RNA) where: Base-Base interactions energy: -1459.321 where: short stacking energy: -601.472 Base-Backbone interact. energy: 1.784 local terms energy: -549.073299 where: bonds (distance) C4'-P energy: -99.618 bonds (distance) P-C4' energy: -102.301 flat angles C4'-P-C4' energy: -119.739 flat angles P-C4'-P energy: -74.238 tors. eta vs tors. theta energy: -153.177 Dist. restrs. and SS energy: 9.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1898.567007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.567007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.425250 (E_RNA) where: Base-Base interactions energy: -1363.920 where: short stacking energy: -569.934 Base-Backbone interact. energy: -1.316 local terms energy: -539.189789 where: bonds (distance) C4'-P energy: -95.731 bonds (distance) P-C4' energy: -98.451 flat angles C4'-P-C4' energy: -125.965 flat angles P-C4'-P energy: -66.161 tors. eta vs tors. theta energy: -152.882 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: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1836.094741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.094741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.341979 (E_RNA) where: Base-Base interactions energy: -1356.406 where: short stacking energy: -534.944 Base-Backbone interact. energy: 0.787 local terms energy: -490.723489 where: bonds (distance) C4'-P energy: -89.556 bonds (distance) P-C4' energy: -78.056 flat angles C4'-P-C4' energy: -106.065 flat angles P-C4'-P energy: -76.701 tors. eta vs tors. theta energy: -140.346 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: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1599.674038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.674038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.148300 (E_RNA) where: Base-Base interactions energy: -1141.563 where: short stacking energy: -512.842 Base-Backbone interact. energy: -1.259 local terms energy: -465.326120 where: bonds (distance) C4'-P energy: -92.771 bonds (distance) P-C4' energy: -75.743 flat angles C4'-P-C4' energy: -108.340 flat angles P-C4'-P energy: -55.593 tors. eta vs tors. theta energy: -132.879 Dist. restrs. and SS energy: 8.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1576.681281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.681281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.033871 (E_RNA) where: Base-Base interactions energy: -1131.162 where: short stacking energy: -478.942 Base-Backbone interact. energy: -3.065 local terms energy: -448.807617 where: bonds (distance) C4'-P energy: -73.096 bonds (distance) P-C4' energy: -95.784 flat angles C4'-P-C4' energy: -111.447 flat angles P-C4'-P energy: -52.492 tors. eta vs tors. theta energy: -115.989 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1507.273465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.273465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.770625 (E_RNA) where: Base-Base interactions energy: -1051.587 where: short stacking energy: -437.993 Base-Backbone interact. energy: -0.592 local terms energy: -463.591325 where: bonds (distance) C4'-P energy: -98.324 bonds (distance) P-C4' energy: -109.670 flat angles C4'-P-C4' energy: -100.395 flat angles P-C4'-P energy: -59.928 tors. eta vs tors. theta energy: -95.274 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: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2254.036992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.036992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.250534 (E_RNA) where: Base-Base interactions energy: -1622.956 where: short stacking energy: -686.102 Base-Backbone interact. energy: 2.802 local terms energy: -637.095859 where: bonds (distance) C4'-P energy: -105.813 bonds (distance) P-C4' energy: -108.289 flat angles C4'-P-C4' energy: -136.619 flat angles P-C4'-P energy: -93.435 tors. eta vs tors. theta energy: -192.940 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2171.619248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.619248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.877555 (E_RNA) where: Base-Base interactions energy: -1572.937 where: short stacking energy: -644.812 Base-Backbone interact. energy: -3.929 local terms energy: -600.011623 where: bonds (distance) C4'-P energy: -92.552 bonds (distance) P-C4' energy: -106.882 flat angles C4'-P-C4' energy: -130.207 flat angles P-C4'-P energy: -93.650 tors. eta vs tors. theta energy: -176.720 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: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2118.211947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.211947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.441342 (E_RNA) where: Base-Base interactions energy: -1538.010 where: short stacking energy: -631.395 Base-Backbone interact. energy: 0.591 local terms energy: -583.021816 where: bonds (distance) C4'-P energy: -102.673 bonds (distance) P-C4' energy: -99.429 flat angles C4'-P-C4' energy: -131.556 flat angles P-C4'-P energy: -84.774 tors. eta vs tors. theta energy: -164.589 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1999.028274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.028274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.430530 (E_RNA) where: Base-Base interactions energy: -1426.596 where: short stacking energy: -610.717 Base-Backbone interact. energy: 0.484 local terms energy: -577.318440 where: bonds (distance) C4'-P energy: -95.084 bonds (distance) P-C4' energy: -110.469 flat angles C4'-P-C4' energy: -126.778 flat angles P-C4'-P energy: -82.229 tors. eta vs tors. theta energy: -162.757 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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2006.620833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.620833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.209375 (E_RNA) where: Base-Base interactions energy: -1449.121 where: short stacking energy: -595.564 Base-Backbone interact. energy: 0.333 local terms energy: -564.420877 where: bonds (distance) C4'-P energy: -91.518 bonds (distance) P-C4' energy: -97.048 flat angles C4'-P-C4' energy: -128.775 flat angles P-C4'-P energy: -90.557 tors. eta vs tors. theta energy: -156.523 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1928.479442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.479442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.121943 (E_RNA) where: Base-Base interactions energy: -1402.126 where: short stacking energy: -589.405 Base-Backbone interact. energy: -1.568 local terms energy: -527.427868 where: bonds (distance) C4'-P energy: -82.182 bonds (distance) P-C4' energy: -97.248 flat angles C4'-P-C4' energy: -119.845 flat angles P-C4'-P energy: -69.922 tors. eta vs tors. theta energy: -158.231 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1831.012338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.012338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.461375 (E_RNA) where: Base-Base interactions energy: -1323.465 where: short stacking energy: -548.390 Base-Backbone interact. energy: -1.253 local terms energy: -513.743579 where: bonds (distance) C4'-P energy: -101.719 bonds (distance) P-C4' energy: -93.561 flat angles C4'-P-C4' energy: -117.825 flat angles P-C4'-P energy: -65.237 tors. eta vs tors. theta energy: -135.401 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: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1604.449753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.449753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.764841 (E_RNA) where: Base-Base interactions energy: -1122.824 where: short stacking energy: -465.176 Base-Backbone interact. energy: -2.933 local terms energy: -485.007600 where: bonds (distance) C4'-P energy: -87.402 bonds (distance) P-C4' energy: -102.615 flat angles C4'-P-C4' energy: -108.479 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -130.908 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: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1568.547887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.547887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.800090 (E_RNA) where: Base-Base interactions energy: -1137.231 where: short stacking energy: -455.433 Base-Backbone interact. energy: -1.107 local terms energy: -439.462185 where: bonds (distance) C4'-P energy: -97.970 bonds (distance) P-C4' energy: -79.595 flat angles C4'-P-C4' energy: -97.897 flat angles P-C4'-P energy: -57.044 tors. eta vs tors. theta energy: -106.956 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1567.890627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.890627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.942766 (E_RNA) where: Base-Base interactions energy: -1142.814 where: short stacking energy: -472.898 Base-Backbone interact. energy: 2.831 local terms energy: -437.959922 where: bonds (distance) C4'-P energy: -79.844 bonds (distance) P-C4' energy: -78.862 flat angles C4'-P-C4' energy: -104.548 flat angles P-C4'-P energy: -64.967 tors. eta vs tors. theta energy: -109.738 Dist. restrs. and SS energy: 10.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2271.759071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.759071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.052741 (E_RNA) where: Base-Base interactions energy: -1639.990 where: short stacking energy: -713.060 Base-Backbone interact. energy: -1.682 local terms energy: -634.380065 where: bonds (distance) C4'-P energy: -114.316 bonds (distance) P-C4' energy: -111.232 flat angles C4'-P-C4' energy: -134.092 flat angles P-C4'-P energy: -88.724 tors. eta vs tors. theta energy: -186.017 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: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2155.203830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.203830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.033119 (E_RNA) where: Base-Base interactions energy: -1545.384 where: short stacking energy: -638.096 Base-Backbone interact. energy: -2.477 local terms energy: -612.172009 where: bonds (distance) C4'-P energy: -118.383 bonds (distance) P-C4' energy: -113.271 flat angles C4'-P-C4' energy: -127.410 flat angles P-C4'-P energy: -75.989 tors. eta vs tors. theta energy: -177.119 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2068.297338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.297338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.671409 (E_RNA) where: Base-Base interactions energy: -1474.676 where: short stacking energy: -598.749 Base-Backbone interact. energy: -0.851 local terms energy: -594.145126 where: bonds (distance) C4'-P energy: -109.633 bonds (distance) P-C4' energy: -101.588 flat angles C4'-P-C4' energy: -121.383 flat angles P-C4'-P energy: -98.731 tors. eta vs tors. theta energy: -162.810 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2020.604358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.604358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.327673 (E_RNA) where: Base-Base interactions energy: -1471.115 where: short stacking energy: -590.911 Base-Backbone interact. energy: -3.762 local terms energy: -552.451133 where: bonds (distance) C4'-P energy: -95.394 bonds (distance) P-C4' energy: -115.575 flat angles C4'-P-C4' energy: -115.304 flat angles P-C4'-P energy: -67.655 tors. eta vs tors. theta energy: -158.523 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1989.095400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.095400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.903342 (E_RNA) where: Base-Base interactions energy: -1430.249 where: short stacking energy: -595.393 Base-Backbone interact. energy: -3.394 local terms energy: -562.260100 where: bonds (distance) C4'-P energy: -102.407 bonds (distance) P-C4' energy: -104.308 flat angles C4'-P-C4' energy: -122.256 flat angles P-C4'-P energy: -70.594 tors. eta vs tors. theta energy: -162.694 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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1904.202731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.202731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.357951 (E_RNA) where: Base-Base interactions energy: -1351.468 where: short stacking energy: -548.912 Base-Backbone interact. energy: -2.943 local terms energy: -558.947406 where: bonds (distance) C4'-P energy: -98.811 bonds (distance) P-C4' energy: -105.027 flat angles C4'-P-C4' energy: -123.125 flat angles P-C4'-P energy: -86.993 tors. eta vs tors. theta energy: -144.991 Dist. restrs. and SS energy: 9.155 (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: 353 Temperature: 1.200000 Total energy: -1847.185432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.185432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.360186 (E_RNA) where: Base-Base interactions energy: -1344.774 where: short stacking energy: -560.724 Base-Backbone interact. energy: 0.909 local terms energy: -511.494659 where: bonds (distance) C4'-P energy: -88.430 bonds (distance) P-C4' energy: -95.884 flat angles C4'-P-C4' energy: -119.849 flat angles P-C4'-P energy: -63.219 tors. eta vs tors. theta energy: -144.112 Dist. restrs. and SS energy: 8.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1625.375741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.375741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.459486 (E_RNA) where: Base-Base interactions energy: -1162.179 where: short stacking energy: -490.858 Base-Backbone interact. energy: -1.592 local terms energy: -467.687883 where: bonds (distance) C4'-P energy: -72.810 bonds (distance) P-C4' energy: -88.350 flat angles C4'-P-C4' energy: -98.425 flat angles P-C4'-P energy: -79.667 tors. eta vs tors. theta energy: -128.436 Dist. restrs. and SS energy: 6.084 (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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1515.991251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.991251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.428244 (E_RNA) where: Base-Base interactions energy: -1114.744 where: short stacking energy: -442.554 Base-Backbone interact. energy: -1.687 local terms energy: -414.996593 where: bonds (distance) C4'-P energy: -99.040 bonds (distance) P-C4' energy: -80.708 flat angles C4'-P-C4' energy: -82.531 flat angles P-C4'-P energy: -64.239 tors. eta vs tors. theta energy: -88.479 Dist. restrs. and SS energy: 15.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1503.817892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.817892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.099875 (E_RNA) where: Base-Base interactions energy: -1080.044 where: short stacking energy: -439.532 Base-Backbone interact. energy: 4.733 local terms energy: -435.788640 where: bonds (distance) C4'-P energy: -91.798 bonds (distance) P-C4' energy: -90.208 flat angles C4'-P-C4' energy: -104.541 flat angles P-C4'-P energy: -50.133 tors. eta vs tors. theta energy: -99.108 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2252.249805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.249805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.388061 (E_RNA) where: Base-Base interactions energy: -1632.546 where: short stacking energy: -690.062 Base-Backbone interact. energy: -1.405 local terms energy: -623.437292 where: bonds (distance) C4'-P energy: -103.436 bonds (distance) P-C4' energy: -105.309 flat angles C4'-P-C4' energy: -135.636 flat angles P-C4'-P energy: -94.701 tors. eta vs tors. theta energy: -184.355 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2158.989806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.989806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.634681 (E_RNA) where: Base-Base interactions energy: -1576.432 where: short stacking energy: -646.360 Base-Backbone interact. energy: -2.009 local terms energy: -587.193563 where: bonds (distance) C4'-P energy: -107.707 bonds (distance) P-C4' energy: -102.417 flat angles C4'-P-C4' energy: -132.419 flat angles P-C4'-P energy: -87.150 tors. eta vs tors. theta energy: -157.501 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2105.328111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.328111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.901386 (E_RNA) where: Base-Base interactions energy: -1514.469 where: short stacking energy: -621.686 Base-Backbone interact. energy: 4.488 local terms energy: -597.919995 where: bonds (distance) C4'-P energy: -102.971 bonds (distance) P-C4' energy: -107.821 flat angles C4'-P-C4' energy: -132.561 flat angles P-C4'-P energy: -80.389 tors. eta vs tors. theta energy: -174.179 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2011.635313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.635313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.559680 (E_RNA) where: Base-Base interactions energy: -1486.361 where: short stacking energy: -608.306 Base-Backbone interact. energy: -0.430 local terms energy: -529.768697 where: bonds (distance) C4'-P energy: -94.729 bonds (distance) P-C4' energy: -88.840 flat angles C4'-P-C4' energy: -118.944 flat angles P-C4'-P energy: -71.884 tors. eta vs tors. theta energy: -155.372 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1994.300708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.300708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.861597 (E_RNA) where: Base-Base interactions energy: -1434.188 where: short stacking energy: -599.012 Base-Backbone interact. energy: -0.268 local terms energy: -564.405742 where: bonds (distance) C4'-P energy: -90.908 bonds (distance) P-C4' energy: -99.571 flat angles C4'-P-C4' energy: -120.376 flat angles P-C4'-P energy: -88.597 tors. eta vs tors. theta energy: -164.953 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1909.868815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.868815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.293892 (E_RNA) where: Base-Base interactions energy: -1367.534 where: short stacking energy: -580.907 Base-Backbone interact. energy: -0.909 local terms energy: -545.851714 where: bonds (distance) C4'-P energy: -92.673 bonds (distance) P-C4' energy: -99.483 flat angles C4'-P-C4' energy: -117.846 flat angles P-C4'-P energy: -76.814 tors. eta vs tors. theta energy: -159.035 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1861.962911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.962911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.812382 (E_RNA) where: Base-Base interactions energy: -1354.757 where: short stacking energy: -555.193 Base-Backbone interact. energy: 0.357 local terms energy: -511.412032 where: bonds (distance) C4'-P energy: -74.773 bonds (distance) P-C4' energy: -99.502 flat angles C4'-P-C4' energy: -115.220 flat angles P-C4'-P energy: -69.813 tors. eta vs tors. theta energy: -152.105 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: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1635.687297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.687297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.266479 (E_RNA) where: Base-Base interactions energy: -1172.415 where: short stacking energy: -503.937 Base-Backbone interact. energy: 0.179 local terms energy: -468.030830 where: bonds (distance) C4'-P energy: -90.360 bonds (distance) P-C4' energy: -79.523 flat angles C4'-P-C4' energy: -114.206 flat angles P-C4'-P energy: -61.461 tors. eta vs tors. theta energy: -122.482 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1563.492378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.492378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.108693 (E_RNA) where: Base-Base interactions energy: -1147.053 where: short stacking energy: -453.543 Base-Backbone interact. energy: 3.928 local terms energy: -431.983914 where: bonds (distance) C4'-P energy: -84.765 bonds (distance) P-C4' energy: -99.079 flat angles C4'-P-C4' energy: -95.971 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -103.861 Dist. restrs. and SS energy: 11.616 (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: 354 Temperature: 1.350000 Total energy: -1463.310028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.310028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.461077 (E_RNA) where: Base-Base interactions energy: -1029.600 where: short stacking energy: -435.948 Base-Backbone interact. energy: 1.188 local terms energy: -441.048924 where: bonds (distance) C4'-P energy: -99.882 bonds (distance) P-C4' energy: -80.693 flat angles C4'-P-C4' energy: -95.148 flat angles P-C4'-P energy: -55.991 tors. eta vs tors. theta energy: -109.335 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2253.458127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.458127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.397214 (E_RNA) where: Base-Base interactions energy: -1627.684 where: short stacking energy: -680.156 Base-Backbone interact. energy: 0.073 local terms energy: -628.786718 where: bonds (distance) C4'-P energy: -104.838 bonds (distance) P-C4' energy: -113.577 flat angles C4'-P-C4' energy: -134.160 flat angles P-C4'-P energy: -85.444 tors. eta vs tors. theta energy: -190.767 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: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2146.312762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.312762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.997090 (E_RNA) where: Base-Base interactions energy: -1555.115 where: short stacking energy: -615.862 Base-Backbone interact. energy: 0.387 local terms energy: -594.269056 where: bonds (distance) C4'-P energy: -108.999 bonds (distance) P-C4' energy: -108.648 flat angles C4'-P-C4' energy: -123.284 flat angles P-C4'-P energy: -90.696 tors. eta vs tors. theta energy: -162.642 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2108.053205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.053205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.978065 (E_RNA) where: Base-Base interactions energy: -1509.869 where: short stacking energy: -628.112 Base-Backbone interact. energy: -0.268 local terms energy: -600.841773 where: bonds (distance) C4'-P energy: -100.847 bonds (distance) P-C4' energy: -111.974 flat angles C4'-P-C4' energy: -126.714 flat angles P-C4'-P energy: -84.310 tors. eta vs tors. theta energy: -176.997 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: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2013.268112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.268112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.270952 (E_RNA) where: Base-Base interactions energy: -1425.817 where: short stacking energy: -590.118 Base-Backbone interact. energy: -3.078 local terms energy: -588.376245 where: bonds (distance) C4'-P energy: -109.460 bonds (distance) P-C4' energy: -112.227 flat angles C4'-P-C4' energy: -122.519 flat angles P-C4'-P energy: -86.294 tors. eta vs tors. theta energy: -157.876 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: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1986.516628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.516628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.358073 (E_RNA) where: Base-Base interactions energy: -1446.525 where: short stacking energy: -603.235 Base-Backbone interact. energy: -2.205 local terms energy: -544.628272 where: bonds (distance) C4'-P energy: -98.973 bonds (distance) P-C4' energy: -99.004 flat angles C4'-P-C4' energy: -112.137 flat angles P-C4'-P energy: -74.439 tors. eta vs tors. theta energy: -160.075 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1886.232029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.232029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.383058 (E_RNA) where: Base-Base interactions energy: -1371.916 where: short stacking energy: -583.299 Base-Backbone interact. energy: 3.732 local terms energy: -525.199098 where: bonds (distance) C4'-P energy: -105.872 bonds (distance) P-C4' energy: -82.724 flat angles C4'-P-C4' energy: -114.966 flat angles P-C4'-P energy: -72.061 tors. eta vs tors. theta energy: -149.577 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: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1848.223184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.223184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.342661 (E_RNA) where: Base-Base interactions energy: -1339.424 where: short stacking energy: -575.507 Base-Backbone interact. energy: 0.410 local terms energy: -512.328663 where: bonds (distance) C4'-P energy: -88.664 bonds (distance) P-C4' energy: -93.752 flat angles C4'-P-C4' energy: -102.696 flat angles P-C4'-P energy: -72.148 tors. eta vs tors. theta energy: -155.069 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1627.125991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.125991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.623825 (E_RNA) where: Base-Base interactions energy: -1189.198 where: short stacking energy: -491.345 Base-Backbone interact. energy: -0.332 local terms energy: -447.094114 where: bonds (distance) C4'-P energy: -100.459 bonds (distance) P-C4' energy: -79.064 flat angles C4'-P-C4' energy: -91.975 flat angles P-C4'-P energy: -61.639 tors. eta vs tors. theta energy: -113.958 Dist. restrs. and SS energy: 9.498 (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: 355 Temperature: 1.300000 Total energy: -1514.432786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.432786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.947964 (E_RNA) where: Base-Base interactions energy: -1094.532 where: short stacking energy: -439.123 Base-Backbone interact. energy: 1.221 local terms energy: -432.637307 where: bonds (distance) C4'-P energy: -72.801 bonds (distance) P-C4' energy: -84.551 flat angles C4'-P-C4' energy: -108.428 flat angles P-C4'-P energy: -65.716 tors. eta vs tors. theta energy: -101.143 Dist. restrs. and SS energy: 11.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1475.989574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.989574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.529268 (E_RNA) where: Base-Base interactions energy: -1076.635 where: short stacking energy: -435.648 Base-Backbone interact. energy: 3.768 local terms energy: -413.662388 where: bonds (distance) C4'-P energy: -80.509 bonds (distance) P-C4' energy: -86.317 flat angles C4'-P-C4' energy: -93.687 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -108.214 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: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2260.002171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.002171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.105322 (E_RNA) where: Base-Base interactions energy: -1598.160 where: short stacking energy: -674.858 Base-Backbone interact. energy: 0.296 local terms energy: -665.241049 where: bonds (distance) C4'-P energy: -117.977 bonds (distance) P-C4' energy: -122.299 flat angles C4'-P-C4' energy: -130.328 flat angles P-C4'-P energy: -99.257 tors. eta vs tors. theta energy: -195.381 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2162.770141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.770141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.118233 (E_RNA) where: Base-Base interactions energy: -1578.636 where: short stacking energy: -637.621 Base-Backbone interact. energy: -3.322 local terms energy: -583.160686 where: bonds (distance) C4'-P energy: -100.591 bonds (distance) P-C4' energy: -105.373 flat angles C4'-P-C4' energy: -129.510 flat angles P-C4'-P energy: -82.972 tors. eta vs tors. theta energy: -164.716 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2100.593355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.593355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.941962 (E_RNA) where: Base-Base interactions energy: -1514.347 where: short stacking energy: -602.446 Base-Backbone interact. energy: -2.556 local terms energy: -588.038692 where: bonds (distance) C4'-P energy: -103.111 bonds (distance) P-C4' energy: -109.132 flat angles C4'-P-C4' energy: -119.730 flat angles P-C4'-P energy: -94.974 tors. eta vs tors. theta energy: -161.092 Dist. restrs. and SS energy: 4.349 (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: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2004.394687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.394687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.298154 (E_RNA) where: Base-Base interactions energy: -1448.490 where: short stacking energy: -581.359 Base-Backbone interact. energy: 1.093 local terms energy: -561.900718 where: bonds (distance) C4'-P energy: -114.036 bonds (distance) P-C4' energy: -110.123 flat angles C4'-P-C4' energy: -116.769 flat angles P-C4'-P energy: -68.718 tors. eta vs tors. theta energy: -152.255 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2006.378024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.378024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.627220 (E_RNA) where: Base-Base interactions energy: -1456.164 where: short stacking energy: -588.014 Base-Backbone interact. energy: -2.746 local terms energy: -554.717029 where: bonds (distance) C4'-P energy: -95.801 bonds (distance) P-C4' energy: -100.624 flat angles C4'-P-C4' energy: -119.422 flat angles P-C4'-P energy: -79.464 tors. eta vs tors. theta energy: -159.406 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1904.700105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.700105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.970181 (E_RNA) where: Base-Base interactions energy: -1377.382 where: short stacking energy: -571.753 Base-Backbone interact. energy: -2.264 local terms energy: -530.324625 where: bonds (distance) C4'-P energy: -86.230 bonds (distance) P-C4' energy: -96.286 flat angles C4'-P-C4' energy: -125.406 flat angles P-C4'-P energy: -71.237 tors. eta vs tors. theta energy: -151.166 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1838.008920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.008920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.302140 (E_RNA) where: Base-Base interactions energy: -1337.333 where: short stacking energy: -555.001 Base-Backbone interact. energy: -0.967 local terms energy: -504.002102 where: bonds (distance) C4'-P energy: -81.575 bonds (distance) P-C4' energy: -94.784 flat angles C4'-P-C4' energy: -117.624 flat angles P-C4'-P energy: -69.684 tors. eta vs tors. theta energy: -140.336 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: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1697.931533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.931533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.282956 (E_RNA) where: Base-Base interactions energy: -1220.676 where: short stacking energy: -504.386 Base-Backbone interact. energy: -1.435 local terms energy: -484.171325 where: bonds (distance) C4'-P energy: -79.800 bonds (distance) P-C4' energy: -103.553 flat angles C4'-P-C4' energy: -99.346 flat angles P-C4'-P energy: -74.954 tors. eta vs tors. theta energy: -126.519 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1517.167929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.167929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.327956 (E_RNA) where: Base-Base interactions energy: -1090.072 where: short stacking energy: -483.042 Base-Backbone interact. energy: -0.884 local terms energy: -436.371460 where: bonds (distance) C4'-P energy: -74.049 bonds (distance) P-C4' energy: -83.196 flat angles C4'-P-C4' energy: -105.325 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -126.067 Dist. restrs. and SS energy: 10.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1463.433873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.433873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.485018 (E_RNA) where: Base-Base interactions energy: -1070.728 where: short stacking energy: -436.371 Base-Backbone interact. energy: -0.675 local terms energy: -403.081812 where: bonds (distance) C4'-P energy: -84.997 bonds (distance) P-C4' energy: -68.932 flat angles C4'-P-C4' energy: -105.380 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -90.810 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2260.574803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.574803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.039984 (E_RNA) where: Base-Base interactions energy: -1639.393 where: short stacking energy: -699.123 Base-Backbone interact. energy: -0.752 local terms energy: -624.894420 where: bonds (distance) C4'-P energy: -116.010 bonds (distance) P-C4' energy: -105.689 flat angles C4'-P-C4' energy: -136.561 flat angles P-C4'-P energy: -79.698 tors. eta vs tors. theta energy: -186.936 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2167.755759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.755759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.873244 (E_RNA) where: Base-Base interactions energy: -1574.077 where: short stacking energy: -646.827 Base-Backbone interact. energy: -1.904 local terms energy: -594.892549 where: bonds (distance) C4'-P energy: -102.384 bonds (distance) P-C4' energy: -106.423 flat angles C4'-P-C4' energy: -121.980 flat angles P-C4'-P energy: -90.321 tors. eta vs tors. theta energy: -173.785 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2111.016079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.016079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.210806 (E_RNA) where: Base-Base interactions energy: -1500.647 where: short stacking energy: -635.999 Base-Backbone interact. energy: -3.688 local terms energy: -609.875899 where: bonds (distance) C4'-P energy: -101.519 bonds (distance) P-C4' energy: -112.459 flat angles C4'-P-C4' energy: -122.311 flat angles P-C4'-P energy: -90.303 tors. eta vs tors. theta energy: -183.284 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2016.116761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.116761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.851572 (E_RNA) where: Base-Base interactions energy: -1447.890 where: short stacking energy: -603.497 Base-Backbone interact. energy: -3.590 local terms energy: -568.371542 where: bonds (distance) C4'-P energy: -112.988 bonds (distance) P-C4' energy: -104.959 flat angles C4'-P-C4' energy: -111.200 flat angles P-C4'-P energy: -72.391 tors. eta vs tors. theta energy: -166.834 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1967.133646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.133646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.709934 (E_RNA) where: Base-Base interactions energy: -1416.884 where: short stacking energy: -577.506 Base-Backbone interact. energy: -2.077 local terms energy: -558.748688 where: bonds (distance) C4'-P energy: -87.808 bonds (distance) P-C4' energy: -109.025 flat angles C4'-P-C4' energy: -128.969 flat angles P-C4'-P energy: -84.990 tors. eta vs tors. theta energy: -147.957 Dist. restrs. and SS energy: 10.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1882.551836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.551836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.755055 (E_RNA) where: Base-Base interactions energy: -1359.202 where: short stacking energy: -576.460 Base-Backbone interact. energy: 0.774 local terms energy: -534.327340 where: bonds (distance) C4'-P energy: -101.002 bonds (distance) P-C4' energy: -101.212 flat angles C4'-P-C4' energy: -111.711 flat angles P-C4'-P energy: -66.476 tors. eta vs tors. theta energy: -153.926 Dist. restrs. and SS energy: 10.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1807.871960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.871960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.245817 (E_RNA) where: Base-Base interactions energy: -1324.407 where: short stacking energy: -553.666 Base-Backbone interact. energy: -2.919 local terms energy: -488.919678 where: bonds (distance) C4'-P energy: -84.009 bonds (distance) P-C4' energy: -89.045 flat angles C4'-P-C4' energy: -102.867 flat angles P-C4'-P energy: -70.408 tors. eta vs tors. theta energy: -142.590 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1560.060861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.060861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.063077 (E_RNA) where: Base-Base interactions energy: -1098.131 where: short stacking energy: -456.445 Base-Backbone interact. energy: 0.959 local terms energy: -475.890664 where: bonds (distance) C4'-P energy: -96.243 bonds (distance) P-C4' energy: -92.780 flat angles C4'-P-C4' energy: -97.471 flat angles P-C4'-P energy: -68.744 tors. eta vs tors. theta energy: -120.652 Dist. restrs. and SS energy: 13.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1631.512179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.512179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.443734 (E_RNA) where: Base-Base interactions energy: -1199.774 where: short stacking energy: -474.297 Base-Backbone interact. energy: -0.280 local terms energy: -438.390221 where: bonds (distance) C4'-P energy: -79.196 bonds (distance) P-C4' energy: -102.000 flat angles C4'-P-C4' energy: -85.550 flat angles P-C4'-P energy: -54.416 tors. eta vs tors. theta energy: -117.228 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1522.953942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.953942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.500728 (E_RNA) where: Base-Base interactions energy: -1122.336 where: short stacking energy: -441.531 Base-Backbone interact. energy: 0.188 local terms energy: -412.352416 where: bonds (distance) C4'-P energy: -98.942 bonds (distance) P-C4' energy: -63.938 flat angles C4'-P-C4' energy: -91.408 flat angles P-C4'-P energy: -57.960 tors. eta vs tors. theta energy: -100.104 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: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2240.758735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.758735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.364625 (E_RNA) where: Base-Base interactions energy: -1639.901 where: short stacking energy: -721.320 Base-Backbone interact. energy: 1.004 local terms energy: -606.467815 where: bonds (distance) C4'-P energy: -99.663 bonds (distance) P-C4' energy: -109.496 flat angles C4'-P-C4' energy: -126.045 flat angles P-C4'-P energy: -87.745 tors. eta vs tors. theta energy: -183.519 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2137.204069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.204069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.433935 (E_RNA) where: Base-Base interactions energy: -1552.670 where: short stacking energy: -639.975 Base-Backbone interact. energy: -0.075 local terms energy: -586.688995 where: bonds (distance) C4'-P energy: -108.311 bonds (distance) P-C4' energy: -105.591 flat angles C4'-P-C4' energy: -119.660 flat angles P-C4'-P energy: -80.942 tors. eta vs tors. theta energy: -172.185 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: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2085.282991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.282991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.878234 (E_RNA) where: Base-Base interactions energy: -1525.300 where: short stacking energy: -619.020 Base-Backbone interact. energy: -1.809 local terms energy: -560.768887 where: bonds (distance) C4'-P energy: -85.606 bonds (distance) P-C4' energy: -103.172 flat angles C4'-P-C4' energy: -118.163 flat angles P-C4'-P energy: -84.419 tors. eta vs tors. theta energy: -169.409 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: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2010.779304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.779304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.315362 (E_RNA) where: Base-Base interactions energy: -1459.555 where: short stacking energy: -578.900 Base-Backbone interact. energy: -1.660 local terms energy: -553.100450 where: bonds (distance) C4'-P energy: -115.718 bonds (distance) P-C4' energy: -85.570 flat angles C4'-P-C4' energy: -122.315 flat angles P-C4'-P energy: -76.254 tors. eta vs tors. theta energy: -153.243 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1942.919831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.919831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.823393 (E_RNA) where: Base-Base interactions energy: -1423.764 where: short stacking energy: -599.942 Base-Backbone interact. energy: -0.654 local terms energy: -525.405206 where: bonds (distance) C4'-P energy: -79.283 bonds (distance) P-C4' energy: -101.237 flat angles C4'-P-C4' energy: -118.123 flat angles P-C4'-P energy: -65.412 tors. eta vs tors. theta energy: -161.350 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1860.520394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.520394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.875230 (E_RNA) where: Base-Base interactions energy: -1328.430 where: short stacking energy: -567.151 Base-Backbone interact. energy: -2.295 local terms energy: -538.150577 where: bonds (distance) C4'-P energy: -103.885 bonds (distance) P-C4' energy: -104.520 flat angles C4'-P-C4' energy: -117.270 flat angles P-C4'-P energy: -68.372 tors. eta vs tors. theta energy: -144.103 Dist. restrs. and SS energy: 8.355 (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: 358 Temperature: 1.200000 Total energy: -1784.653923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.653923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.580937 (E_RNA) where: Base-Base interactions energy: -1297.424 where: short stacking energy: -526.162 Base-Backbone interact. energy: 0.846 local terms energy: -493.002922 where: bonds (distance) C4'-P energy: -87.507 bonds (distance) P-C4' energy: -92.206 flat angles C4'-P-C4' energy: -100.732 flat angles P-C4'-P energy: -79.488 tors. eta vs tors. theta energy: -133.069 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1596.073120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.073120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.055906 (E_RNA) where: Base-Base interactions energy: -1133.558 where: short stacking energy: -467.032 Base-Backbone interact. energy: -0.759 local terms energy: -476.739133 where: bonds (distance) C4'-P energy: -83.913 bonds (distance) P-C4' energy: -104.265 flat angles C4'-P-C4' energy: -105.785 flat angles P-C4'-P energy: -62.355 tors. eta vs tors. theta energy: -120.421 Dist. restrs. and SS energy: 14.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1644.875559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.875559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.384454 (E_RNA) where: Base-Base interactions energy: -1214.627 where: short stacking energy: -505.596 Base-Backbone interact. energy: -1.096 local terms energy: -443.661535 where: bonds (distance) C4'-P energy: -69.242 bonds (distance) P-C4' energy: -88.767 flat angles C4'-P-C4' energy: -110.684 flat angles P-C4'-P energy: -54.464 tors. eta vs tors. theta energy: -120.505 Dist. restrs. and SS energy: 14.509 (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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1550.928986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.928986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.436360 (E_RNA) where: Base-Base interactions energy: -1117.254 where: short stacking energy: -452.234 Base-Backbone interact. energy: -1.023 local terms energy: -439.160308 where: bonds (distance) C4'-P energy: -67.239 bonds (distance) P-C4' energy: -104.177 flat angles C4'-P-C4' energy: -103.355 flat angles P-C4'-P energy: -50.812 tors. eta vs tors. theta energy: -113.576 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2253.887060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.887060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.119498 (E_RNA) where: Base-Base interactions energy: -1635.228 where: short stacking energy: -672.184 Base-Backbone interact. energy: -3.331 local terms energy: -618.560432 where: bonds (distance) C4'-P energy: -109.880 bonds (distance) P-C4' energy: -101.939 flat angles C4'-P-C4' energy: -135.104 flat angles P-C4'-P energy: -87.528 tors. eta vs tors. theta energy: -184.109 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2146.072841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.072841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.894471 (E_RNA) where: Base-Base interactions energy: -1550.179 where: short stacking energy: -626.777 Base-Backbone interact. energy: -0.782 local terms energy: -595.933579 where: bonds (distance) C4'-P energy: -113.174 bonds (distance) P-C4' energy: -102.474 flat angles C4'-P-C4' energy: -121.215 flat angles P-C4'-P energy: -94.319 tors. eta vs tors. theta energy: -164.752 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2081.510761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.510761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.448292 (E_RNA) where: Base-Base interactions energy: -1508.893 where: short stacking energy: -613.672 Base-Backbone interact. energy: -1.065 local terms energy: -573.489585 where: bonds (distance) C4'-P energy: -102.735 bonds (distance) P-C4' energy: -98.486 flat angles C4'-P-C4' energy: -128.195 flat angles P-C4'-P energy: -79.321 tors. eta vs tors. theta energy: -164.752 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: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2030.850071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.850071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.710450 (E_RNA) where: Base-Base interactions energy: -1454.135 where: short stacking energy: -604.951 Base-Backbone interact. energy: 3.688 local terms energy: -584.263360 where: bonds (distance) C4'-P energy: -101.561 bonds (distance) P-C4' energy: -115.032 flat angles C4'-P-C4' energy: -121.672 flat angles P-C4'-P energy: -81.906 tors. eta vs tors. theta energy: -164.092 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: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1937.797111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.797111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.316261 (E_RNA) where: Base-Base interactions energy: -1420.535 where: short stacking energy: -587.471 Base-Backbone interact. energy: 1.324 local terms energy: -524.104863 where: bonds (distance) C4'-P energy: -107.271 bonds (distance) P-C4' energy: -101.310 flat angles C4'-P-C4' energy: -104.430 flat angles P-C4'-P energy: -66.678 tors. eta vs tors. theta energy: -144.416 Dist. restrs. and SS energy: 5.519 (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: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1868.708318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.708318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.133545 (E_RNA) where: Base-Base interactions energy: -1391.931 where: short stacking energy: -541.353 Base-Backbone interact. energy: 0.218 local terms energy: -487.420648 where: bonds (distance) C4'-P energy: -79.198 bonds (distance) P-C4' energy: -101.575 flat angles C4'-P-C4' energy: -116.561 flat angles P-C4'-P energy: -60.864 tors. eta vs tors. theta energy: -129.223 Dist. restrs. and SS energy: 10.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1787.624959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.624959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.560041 (E_RNA) where: Base-Base interactions energy: -1281.615 where: short stacking energy: -507.840 Base-Backbone interact. energy: -1.525 local terms energy: -508.420266 where: bonds (distance) C4'-P energy: -102.984 bonds (distance) P-C4' energy: -97.819 flat angles C4'-P-C4' energy: -101.374 flat angles P-C4'-P energy: -78.178 tors. eta vs tors. theta energy: -128.065 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1666.358546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.358546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.451966 (E_RNA) where: Base-Base interactions energy: -1216.650 where: short stacking energy: -488.675 Base-Backbone interact. energy: -2.734 local terms energy: -453.068014 where: bonds (distance) C4'-P energy: -76.103 bonds (distance) P-C4' energy: -84.615 flat angles C4'-P-C4' energy: -100.405 flat angles P-C4'-P energy: -72.484 tors. eta vs tors. theta energy: -119.461 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1522.299383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.299383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.955323 (E_RNA) where: Base-Base interactions energy: -1107.759 where: short stacking energy: -454.013 Base-Backbone interact. energy: 1.111 local terms energy: -426.306851 where: bonds (distance) C4'-P energy: -72.340 bonds (distance) P-C4' energy: -88.325 flat angles C4'-P-C4' energy: -102.374 flat angles P-C4'-P energy: -65.341 tors. eta vs tors. theta energy: -97.927 Dist. restrs. and SS energy: 10.656 (S_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: 359 Temperature: 1.350000 Total energy: -1518.788398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.788398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.671512 (E_RNA) where: Base-Base interactions energy: -1084.811 where: short stacking energy: -444.231 Base-Backbone interact. energy: 1.685 local terms energy: -443.546104 where: bonds (distance) C4'-P energy: -95.832 bonds (distance) P-C4' energy: -85.665 flat angles C4'-P-C4' energy: -97.221 flat angles P-C4'-P energy: -63.403 tors. eta vs tors. theta energy: -101.425 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2253.280638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.280638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.617169 (E_RNA) where: Base-Base interactions energy: -1617.142 where: short stacking energy: -676.288 Base-Backbone interact. energy: -2.063 local terms energy: -636.412799 where: bonds (distance) C4'-P energy: -114.890 bonds (distance) P-C4' energy: -108.267 flat angles C4'-P-C4' energy: -125.258 flat angles P-C4'-P energy: -93.565 tors. eta vs tors. theta energy: -194.433 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: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2140.392193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.392193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.121323 (E_RNA) where: Base-Base interactions energy: -1547.201 where: short stacking energy: -633.809 Base-Backbone interact. energy: 1.716 local terms energy: -595.636382 where: bonds (distance) C4'-P energy: -107.108 bonds (distance) P-C4' energy: -106.517 flat angles C4'-P-C4' energy: -132.564 flat angles P-C4'-P energy: -84.906 tors. eta vs tors. theta energy: -164.541 Dist. restrs. and SS energy: 0.729 (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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2020.702412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.702412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.655631 (E_RNA) where: Base-Base interactions energy: -1452.632 where: short stacking energy: -611.597 Base-Backbone interact. energy: -1.456 local terms energy: -570.567514 where: bonds (distance) C4'-P energy: -99.124 bonds (distance) P-C4' energy: -108.466 flat angles C4'-P-C4' energy: -126.769 flat angles P-C4'-P energy: -81.265 tors. eta vs tors. theta energy: -154.944 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2030.019898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.019898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.224703 (E_RNA) where: Base-Base interactions energy: -1472.212 where: short stacking energy: -606.136 Base-Backbone interact. energy: -0.282 local terms energy: -561.730705 where: bonds (distance) C4'-P energy: -89.401 bonds (distance) P-C4' energy: -106.181 flat angles C4'-P-C4' energy: -129.660 flat angles P-C4'-P energy: -77.652 tors. eta vs tors. theta energy: -158.837 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: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1949.387724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.387724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.169875 (E_RNA) where: Base-Base interactions energy: -1419.688 where: short stacking energy: -581.429 Base-Backbone interact. energy: -1.787 local terms energy: -536.695262 where: bonds (distance) C4'-P energy: -88.071 bonds (distance) P-C4' energy: -90.101 flat angles C4'-P-C4' energy: -125.334 flat angles P-C4'-P energy: -77.863 tors. eta vs tors. theta energy: -155.326 Dist. restrs. and SS energy: 8.782 (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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1925.108485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.108485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.649141 (E_RNA) where: Base-Base interactions energy: -1413.111 where: short stacking energy: -578.778 Base-Backbone interact. energy: 0.519 local terms energy: -516.057502 where: bonds (distance) C4'-P energy: -86.555 bonds (distance) P-C4' energy: -90.124 flat angles C4'-P-C4' energy: -113.015 flat angles P-C4'-P energy: -64.278 tors. eta vs tors. theta energy: -162.086 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1776.668928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.668928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.778918 (E_RNA) where: Base-Base interactions energy: -1295.016 where: short stacking energy: -540.957 Base-Backbone interact. energy: -0.926 local terms energy: -485.837169 where: bonds (distance) C4'-P energy: -97.649 bonds (distance) P-C4' energy: -73.557 flat angles C4'-P-C4' energy: -96.001 flat angles P-C4'-P energy: -82.107 tors. eta vs tors. theta energy: -136.523 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1659.845053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.845053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.709824 (E_RNA) where: Base-Base interactions energy: -1234.674 where: short stacking energy: -508.959 Base-Backbone interact. energy: -1.141 local terms energy: -431.894454 where: bonds (distance) C4'-P energy: -71.413 bonds (distance) P-C4' energy: -83.383 flat angles C4'-P-C4' energy: -100.868 flat angles P-C4'-P energy: -53.724 tors. eta vs tors. theta energy: -122.507 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1554.461754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.461754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.280146 (E_RNA) where: Base-Base interactions energy: -1120.609 where: short stacking energy: -484.056 Base-Backbone interact. energy: 0.424 local terms energy: -440.095011 where: bonds (distance) C4'-P energy: -66.077 bonds (distance) P-C4' energy: -87.740 flat angles C4'-P-C4' energy: -107.187 flat angles P-C4'-P energy: -56.222 tors. eta vs tors. theta energy: -122.868 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: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1546.077633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.077633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.391026 (E_RNA) where: Base-Base interactions energy: -1101.059 where: short stacking energy: -443.130 Base-Backbone interact. energy: -2.308 local terms energy: -448.024659 where: bonds (distance) C4'-P energy: -86.743 bonds (distance) P-C4' energy: -89.115 flat angles C4'-P-C4' energy: -97.737 flat angles P-C4'-P energy: -63.362 tors. eta vs tors. theta energy: -111.067 Dist. restrs. and SS energy: 5.313 (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: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2266.902876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.902876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.313033 (E_RNA) where: Base-Base interactions energy: -1641.450 where: short stacking energy: -673.906 Base-Backbone interact. energy: -1.336 local terms energy: -626.527664 where: bonds (distance) C4'-P energy: -113.710 bonds (distance) P-C4' energy: -115.392 flat angles C4'-P-C4' energy: -123.997 flat angles P-C4'-P energy: -87.935 tors. eta vs tors. theta energy: -185.494 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: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2132.762435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.762435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.955111 (E_RNA) where: Base-Base interactions energy: -1525.559 where: short stacking energy: -631.678 Base-Backbone interact. energy: -0.717 local terms energy: -608.679451 where: bonds (distance) C4'-P energy: -97.182 bonds (distance) P-C4' energy: -110.111 flat angles C4'-P-C4' energy: -132.944 flat angles P-C4'-P energy: -96.213 tors. eta vs tors. theta energy: -172.230 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2060.872682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.872682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.803708 (E_RNA) where: Base-Base interactions energy: -1480.448 where: short stacking energy: -620.941 Base-Backbone interact. energy: 0.073 local terms energy: -585.428828 where: bonds (distance) C4'-P energy: -117.911 bonds (distance) P-C4' energy: -95.902 flat angles C4'-P-C4' energy: -115.871 flat angles P-C4'-P energy: -89.600 tors. eta vs tors. theta energy: -166.144 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2006.935583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.935583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.361134 (E_RNA) where: Base-Base interactions energy: -1439.806 where: short stacking energy: -599.406 Base-Backbone interact. energy: 1.650 local terms energy: -573.204781 where: bonds (distance) C4'-P energy: -106.737 bonds (distance) P-C4' energy: -107.386 flat angles C4'-P-C4' energy: -114.136 flat angles P-C4'-P energy: -85.289 tors. eta vs tors. theta energy: -159.657 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1974.783728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.783728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.022622 (E_RNA) where: Base-Base interactions energy: -1420.184 where: short stacking energy: -583.465 Base-Backbone interact. energy: -3.779 local terms energy: -557.060442 where: bonds (distance) C4'-P energy: -85.180 bonds (distance) P-C4' energy: -99.045 flat angles C4'-P-C4' energy: -127.663 flat angles P-C4'-P energy: -78.074 tors. eta vs tors. theta energy: -167.098 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1914.738143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.738143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.357963 (E_RNA) where: Base-Base interactions energy: -1393.934 where: short stacking energy: -589.893 Base-Backbone interact. energy: -0.203 local terms energy: -525.221268 where: bonds (distance) C4'-P energy: -93.311 bonds (distance) P-C4' energy: -92.513 flat angles C4'-P-C4' energy: -113.874 flat angles P-C4'-P energy: -69.635 tors. eta vs tors. theta energy: -155.888 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1807.142733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.142733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.552780 (E_RNA) where: Base-Base interactions energy: -1312.258 where: short stacking energy: -529.631 Base-Backbone interact. energy: 0.242 local terms energy: -498.536753 where: bonds (distance) C4'-P energy: -79.496 bonds (distance) P-C4' energy: -98.913 flat angles C4'-P-C4' energy: -101.545 flat angles P-C4'-P energy: -76.192 tors. eta vs tors. theta energy: -142.391 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: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1670.058747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.058747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.258460 (E_RNA) where: Base-Base interactions energy: -1184.949 where: short stacking energy: -473.937 Base-Backbone interact. energy: -2.083 local terms energy: -490.225984 where: bonds (distance) C4'-P energy: -79.432 bonds (distance) P-C4' energy: -111.492 flat angles C4'-P-C4' energy: -118.589 flat angles P-C4'-P energy: -64.307 tors. eta vs tors. theta energy: -116.406 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: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1533.829997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.829997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.652165 (E_RNA) where: Base-Base interactions energy: -1100.486 where: short stacking energy: -463.772 Base-Backbone interact. energy: 3.793 local terms energy: -446.959435 where: bonds (distance) C4'-P energy: -83.867 bonds (distance) P-C4' energy: -92.421 flat angles C4'-P-C4' energy: -101.069 flat angles P-C4'-P energy: -73.683 tors. eta vs tors. theta energy: -95.921 Dist. restrs. and SS energy: 9.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1536.053597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.053597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.754708 (E_RNA) where: Base-Base interactions energy: -1098.517 where: short stacking energy: -421.110 Base-Backbone interact. energy: 3.630 local terms energy: -449.867371 where: bonds (distance) C4'-P energy: -86.717 bonds (distance) P-C4' energy: -104.612 flat angles C4'-P-C4' energy: -96.820 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -113.445 Dist. restrs. and SS energy: 8.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2246.402321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.402321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.869366 (E_RNA) where: Base-Base interactions energy: -1628.287 where: short stacking energy: -679.932 Base-Backbone interact. energy: -1.056 local terms energy: -620.525925 where: bonds (distance) C4'-P energy: -109.361 bonds (distance) P-C4' energy: -106.288 flat angles C4'-P-C4' energy: -129.527 flat angles P-C4'-P energy: -91.500 tors. eta vs tors. theta energy: -183.850 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: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2136.240424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.240424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.713330 (E_RNA) where: Base-Base interactions energy: -1544.412 where: short stacking energy: -628.124 Base-Backbone interact. energy: -2.898 local terms energy: -590.403606 where: bonds (distance) C4'-P energy: -98.889 bonds (distance) P-C4' energy: -105.907 flat angles C4'-P-C4' energy: -129.293 flat angles P-C4'-P energy: -90.034 tors. eta vs tors. theta energy: -166.280 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2062.650217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.650217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.499314 (E_RNA) where: Base-Base interactions energy: -1467.094 where: short stacking energy: -606.309 Base-Backbone interact. energy: -4.387 local terms energy: -595.018108 where: bonds (distance) C4'-P energy: -103.619 bonds (distance) P-C4' energy: -115.751 flat angles C4'-P-C4' energy: -123.547 flat angles P-C4'-P energy: -87.810 tors. eta vs tors. theta energy: -164.291 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: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2021.521516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.521516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.425250 (E_RNA) where: Base-Base interactions energy: -1451.201 where: short stacking energy: -597.232 Base-Backbone interact. energy: 0.108 local terms energy: -573.331671 where: bonds (distance) C4'-P energy: -104.865 bonds (distance) P-C4' energy: -98.365 flat angles C4'-P-C4' energy: -132.860 flat angles P-C4'-P energy: -78.357 tors. eta vs tors. theta energy: -158.884 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1969.283253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.283253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.460756 (E_RNA) where: Base-Base interactions energy: -1450.214 where: short stacking energy: -573.277 Base-Backbone interact. energy: -0.926 local terms energy: -525.320592 where: bonds (distance) C4'-P energy: -94.976 bonds (distance) P-C4' energy: -84.988 flat angles C4'-P-C4' energy: -109.793 flat angles P-C4'-P energy: -85.633 tors. eta vs tors. theta energy: -149.931 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1899.914141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.914141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.567578 (E_RNA) where: Base-Base interactions energy: -1367.678 where: short stacking energy: -551.329 Base-Backbone interact. energy: -1.452 local terms energy: -534.436976 where: bonds (distance) C4'-P energy: -107.566 bonds (distance) P-C4' energy: -99.964 flat angles C4'-P-C4' energy: -117.618 flat angles P-C4'-P energy: -70.782 tors. eta vs tors. theta energy: -138.507 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1818.954799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.954799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.592702 (E_RNA) where: Base-Base interactions energy: -1295.066 where: short stacking energy: -552.105 Base-Backbone interact. energy: -0.540 local terms energy: -530.986040 where: bonds (distance) C4'-P energy: -98.522 bonds (distance) P-C4' energy: -112.729 flat angles C4'-P-C4' energy: -117.096 flat angles P-C4'-P energy: -63.354 tors. eta vs tors. theta energy: -139.285 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: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1654.965149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.965149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.637991 (E_RNA) where: Base-Base interactions energy: -1204.769 where: short stacking energy: -510.217 Base-Backbone interact. energy: -1.696 local terms energy: -460.173071 where: bonds (distance) C4'-P energy: -97.183 bonds (distance) P-C4' energy: -99.514 flat angles C4'-P-C4' energy: -96.967 flat angles P-C4'-P energy: -57.008 tors. eta vs tors. theta energy: -109.502 Dist. restrs. and SS energy: 11.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1525.955980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.955980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.316214 (E_RNA) where: Base-Base interactions energy: -1082.979 where: short stacking energy: -468.494 Base-Backbone interact. energy: 3.858 local terms energy: -455.195696 where: bonds (distance) C4'-P energy: -85.293 bonds (distance) P-C4' energy: -88.497 flat angles C4'-P-C4' energy: -106.839 flat angles P-C4'-P energy: -67.602 tors. eta vs tors. theta energy: -106.965 Dist. restrs. and SS energy: 8.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1518.983465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.983465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.723318 (E_RNA) where: Base-Base interactions energy: -1111.124 where: short stacking energy: -458.420 Base-Backbone interact. energy: -2.507 local terms energy: -415.091968 where: bonds (distance) C4'-P energy: -82.396 bonds (distance) P-C4' energy: -92.404 flat angles C4'-P-C4' energy: -73.587 flat angles P-C4'-P energy: -59.839 tors. eta vs tors. theta energy: -106.866 Dist. restrs. and SS energy: 9.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2241.663618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.663618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.756478 (E_RNA) where: Base-Base interactions energy: -1615.865 where: short stacking energy: -668.470 Base-Backbone interact. energy: -2.863 local terms energy: -629.028261 where: bonds (distance) C4'-P energy: -107.498 bonds (distance) P-C4' energy: -112.444 flat angles C4'-P-C4' energy: -130.223 flat angles P-C4'-P energy: -90.405 tors. eta vs tors. theta energy: -188.458 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2148.960779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.960779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.651918 (E_RNA) where: Base-Base interactions energy: -1555.187 where: short stacking energy: -646.278 Base-Backbone interact. energy: -2.259 local terms energy: -593.206054 where: bonds (distance) C4'-P energy: -100.452 bonds (distance) P-C4' energy: -108.926 flat angles C4'-P-C4' energy: -130.483 flat angles P-C4'-P energy: -80.515 tors. eta vs tors. theta energy: -172.830 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2051.053678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.053678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.594434 (E_RNA) where: Base-Base interactions energy: -1491.758 where: short stacking energy: -616.948 Base-Backbone interact. energy: -2.124 local terms energy: -563.712672 where: bonds (distance) C4'-P energy: -109.232 bonds (distance) P-C4' energy: -88.923 flat angles C4'-P-C4' energy: -123.061 flat angles P-C4'-P energy: -73.039 tors. eta vs tors. theta energy: -169.459 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: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2001.944439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.944439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.562330 (E_RNA) where: Base-Base interactions energy: -1471.876 where: short stacking energy: -600.683 Base-Backbone interact. energy: -2.368 local terms energy: -535.318669 where: bonds (distance) C4'-P energy: -79.881 bonds (distance) P-C4' energy: -106.675 flat angles C4'-P-C4' energy: -125.869 flat angles P-C4'-P energy: -70.458 tors. eta vs tors. theta energy: -152.436 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1979.237835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.237835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.385316 (E_RNA) where: Base-Base interactions energy: -1422.069 where: short stacking energy: -580.700 Base-Backbone interact. energy: -2.376 local terms energy: -557.940120 where: bonds (distance) C4'-P energy: -108.355 bonds (distance) P-C4' energy: -92.843 flat angles C4'-P-C4' energy: -116.773 flat angles P-C4'-P energy: -80.299 tors. eta vs tors. theta energy: -159.670 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1908.540140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.540140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.012885 (E_RNA) where: Base-Base interactions energy: -1394.895 where: short stacking energy: -567.459 Base-Backbone interact. energy: -1.350 local terms energy: -517.767978 where: bonds (distance) C4'-P energy: -81.994 bonds (distance) P-C4' energy: -105.894 flat angles C4'-P-C4' energy: -98.362 flat angles P-C4'-P energy: -71.317 tors. eta vs tors. theta energy: -160.201 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1808.986026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.986026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.058679 (E_RNA) where: Base-Base interactions energy: -1329.904 where: short stacking energy: -559.810 Base-Backbone interact. energy: 2.203 local terms energy: -486.358184 where: bonds (distance) C4'-P energy: -67.432 bonds (distance) P-C4' energy: -90.956 flat angles C4'-P-C4' energy: -120.346 flat angles P-C4'-P energy: -62.640 tors. eta vs tors. theta energy: -144.983 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: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1640.279510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.279510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.145153 (E_RNA) where: Base-Base interactions energy: -1166.434 where: short stacking energy: -489.302 Base-Backbone interact. energy: -2.242 local terms energy: -478.468408 where: bonds (distance) C4'-P energy: -97.492 bonds (distance) P-C4' energy: -101.462 flat angles C4'-P-C4' energy: -117.163 flat angles P-C4'-P energy: -53.109 tors. eta vs tors. theta energy: -109.243 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1575.728489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.728489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.625974 (E_RNA) where: Base-Base interactions energy: -1093.349 where: short stacking energy: -497.498 Base-Backbone interact. energy: -0.614 local terms energy: -492.663371 where: bonds (distance) C4'-P energy: -105.050 bonds (distance) P-C4' energy: -82.865 flat angles C4'-P-C4' energy: -112.836 flat angles P-C4'-P energy: -65.379 tors. eta vs tors. theta energy: -126.533 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1476.402965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.402965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.532771 (E_RNA) where: Base-Base interactions energy: -1056.613 where: short stacking energy: -430.203 Base-Backbone interact. energy: -2.450 local terms energy: -424.469806 where: bonds (distance) C4'-P energy: -87.040 bonds (distance) P-C4' energy: -97.271 flat angles C4'-P-C4' energy: -89.057 flat angles P-C4'-P energy: -56.597 tors. eta vs tors. theta energy: -94.505 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2245.748198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.748198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.616766 (E_RNA) where: Base-Base interactions energy: -1637.744 where: short stacking energy: -681.512 Base-Backbone interact. energy: -1.911 local terms energy: -608.962186 where: bonds (distance) C4'-P energy: -104.484 bonds (distance) P-C4' energy: -115.306 flat angles C4'-P-C4' energy: -128.680 flat angles P-C4'-P energy: -74.047 tors. eta vs tors. theta energy: -186.445 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: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2149.509200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.509200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.146635 (E_RNA) where: Base-Base interactions energy: -1553.893 where: short stacking energy: -633.715 Base-Backbone interact. energy: 0.642 local terms energy: -598.895674 where: bonds (distance) C4'-P energy: -87.902 bonds (distance) P-C4' energy: -118.719 flat angles C4'-P-C4' energy: -124.386 flat angles P-C4'-P energy: -96.676 tors. eta vs tors. theta energy: -171.212 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2092.416312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.416312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.393137 (E_RNA) where: Base-Base interactions energy: -1513.565 where: short stacking energy: -630.889 Base-Backbone interact. energy: -1.592 local terms energy: -582.236419 where: bonds (distance) C4'-P energy: -94.498 bonds (distance) P-C4' energy: -116.895 flat angles C4'-P-C4' energy: -118.791 flat angles P-C4'-P energy: -78.178 tors. eta vs tors. theta energy: -173.875 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: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2010.484551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.484551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.236297 (E_RNA) where: Base-Base interactions energy: -1461.982 where: short stacking energy: -583.069 Base-Backbone interact. energy: -4.413 local terms energy: -553.841190 where: bonds (distance) C4'-P energy: -91.854 bonds (distance) P-C4' energy: -100.399 flat angles C4'-P-C4' energy: -114.086 flat angles P-C4'-P energy: -98.592 tors. eta vs tors. theta energy: -148.910 Dist. restrs. and SS energy: 9.752 (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: 364 Temperature: 1.100000 Total energy: -1959.296581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.296581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.795471 (E_RNA) where: Base-Base interactions energy: -1403.941 where: short stacking energy: -572.687 Base-Backbone interact. energy: 1.196 local terms energy: -559.049894 where: bonds (distance) C4'-P energy: -110.847 bonds (distance) P-C4' energy: -100.105 flat angles C4'-P-C4' energy: -118.576 flat angles P-C4'-P energy: -77.351 tors. eta vs tors. theta energy: -152.171 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: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1883.667699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.667699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.863138 (E_RNA) where: Base-Base interactions energy: -1366.640 where: short stacking energy: -561.105 Base-Backbone interact. energy: 1.559 local terms energy: -526.781913 where: bonds (distance) C4'-P energy: -95.928 bonds (distance) P-C4' energy: -104.238 flat angles C4'-P-C4' energy: -115.223 flat angles P-C4'-P energy: -68.641 tors. eta vs tors. theta energy: -142.752 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1870.818227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.818227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.924888 (E_RNA) where: Base-Base interactions energy: -1333.810 where: short stacking energy: -568.544 Base-Backbone interact. energy: -1.287 local terms energy: -543.828232 where: bonds (distance) C4'-P energy: -97.911 bonds (distance) P-C4' energy: -101.620 flat angles C4'-P-C4' energy: -115.772 flat angles P-C4'-P energy: -74.581 tors. eta vs tors. theta energy: -153.944 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: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1603.217343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.217343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.089881 (E_RNA) where: Base-Base interactions energy: -1175.311 where: short stacking energy: -476.254 Base-Backbone interact. energy: -1.862 local terms energy: -437.917568 where: bonds (distance) C4'-P energy: -70.876 bonds (distance) P-C4' energy: -104.514 flat angles C4'-P-C4' energy: -92.120 flat angles P-C4'-P energy: -66.748 tors. eta vs tors. theta energy: -103.659 Dist. restrs. and SS energy: 11.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1547.440225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.440225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.824963 (E_RNA) where: Base-Base interactions energy: -1146.280 where: short stacking energy: -499.734 Base-Backbone interact. energy: 2.802 local terms energy: -408.346836 where: bonds (distance) C4'-P energy: -58.211 bonds (distance) P-C4' energy: -85.628 flat angles C4'-P-C4' energy: -93.804 flat angles P-C4'-P energy: -63.571 tors. eta vs tors. theta energy: -107.133 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1494.814636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.814636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.221879 (E_RNA) where: Base-Base interactions energy: -1077.658 where: short stacking energy: -448.455 Base-Backbone interact. energy: -0.987 local terms energy: -425.577170 where: bonds (distance) C4'-P energy: -65.253 bonds (distance) P-C4' energy: -101.151 flat angles C4'-P-C4' energy: -102.148 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -108.209 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2255.555042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.555042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.180011 (E_RNA) where: Base-Base interactions energy: -1609.016 where: short stacking energy: -683.454 Base-Backbone interact. energy: -1.040 local terms energy: -650.123488 where: bonds (distance) C4'-P energy: -117.233 bonds (distance) P-C4' energy: -121.319 flat angles C4'-P-C4' energy: -131.005 flat angles P-C4'-P energy: -92.439 tors. eta vs tors. theta energy: -188.128 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2124.529684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.529684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.580736 (E_RNA) where: Base-Base interactions energy: -1537.136 where: short stacking energy: -625.753 Base-Backbone interact. energy: -0.792 local terms energy: -588.652131 where: bonds (distance) C4'-P energy: -100.712 bonds (distance) P-C4' energy: -101.727 flat angles C4'-P-C4' energy: -128.603 flat angles P-C4'-P energy: -91.099 tors. eta vs tors. theta energy: -166.511 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2066.979821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.979821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.606025 (E_RNA) where: Base-Base interactions energy: -1490.180 where: short stacking energy: -617.510 Base-Backbone interact. energy: 5.654 local terms energy: -589.079353 where: bonds (distance) C4'-P energy: -107.399 bonds (distance) P-C4' energy: -113.958 flat angles C4'-P-C4' energy: -125.580 flat angles P-C4'-P energy: -79.732 tors. eta vs tors. theta energy: -162.411 Dist. restrs. and SS energy: 6.626 (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: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2049.834826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.834826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.948317 (E_RNA) where: Base-Base interactions energy: -1474.925 where: short stacking energy: -603.013 Base-Backbone interact. energy: -3.743 local terms energy: -572.280002 where: bonds (distance) C4'-P energy: -100.219 bonds (distance) P-C4' energy: -101.967 flat angles C4'-P-C4' energy: -128.194 flat angles P-C4'-P energy: -80.720 tors. eta vs tors. theta energy: -161.181 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1945.385644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.385644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.522369 (E_RNA) where: Base-Base interactions energy: -1418.051 where: short stacking energy: -597.030 Base-Backbone interact. energy: -0.359 local terms energy: -537.112605 where: bonds (distance) C4'-P energy: -97.016 bonds (distance) P-C4' energy: -95.704 flat angles C4'-P-C4' energy: -117.758 flat angles P-C4'-P energy: -71.652 tors. eta vs tors. theta energy: -154.983 Dist. restrs. and SS energy: 10.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1943.599464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.599464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.464951 (E_RNA) where: Base-Base interactions energy: -1383.106 where: short stacking energy: -568.654 Base-Backbone interact. energy: -1.137 local terms energy: -563.221942 where: bonds (distance) C4'-P energy: -109.017 bonds (distance) P-C4' energy: -109.604 flat angles C4'-P-C4' energy: -116.542 flat angles P-C4'-P energy: -67.427 tors. eta vs tors. theta energy: -160.631 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1867.329554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.329554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.878041 (E_RNA) where: Base-Base interactions energy: -1359.536 where: short stacking energy: -545.630 Base-Backbone interact. energy: -2.048 local terms energy: -514.294121 where: bonds (distance) C4'-P energy: -95.919 bonds (distance) P-C4' energy: -90.384 flat angles C4'-P-C4' energy: -119.050 flat angles P-C4'-P energy: -68.103 tors. eta vs tors. theta energy: -140.838 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: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1648.606464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.606464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.349044 (E_RNA) where: Base-Base interactions energy: -1168.440 where: short stacking energy: -467.543 Base-Backbone interact. energy: -0.481 local terms energy: -488.428034 where: bonds (distance) C4'-P energy: -91.871 bonds (distance) P-C4' energy: -94.400 flat angles C4'-P-C4' energy: -114.784 flat angles P-C4'-P energy: -76.387 tors. eta vs tors. theta energy: -110.986 Dist. restrs. and SS energy: 8.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1542.462134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.462134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.540092 (E_RNA) where: Base-Base interactions energy: -1132.357 where: short stacking energy: -472.527 Base-Backbone interact. energy: 1.200 local terms energy: -423.382991 where: bonds (distance) C4'-P energy: -74.828 bonds (distance) P-C4' energy: -89.536 flat angles C4'-P-C4' energy: -94.416 flat angles P-C4'-P energy: -61.055 tors. eta vs tors. theta energy: -103.547 Dist. restrs. and SS energy: 12.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1501.809507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.809507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.527269 (E_RNA) where: Base-Base interactions energy: -1089.599 where: short stacking energy: -441.573 Base-Backbone interact. energy: 2.150 local terms energy: -421.078440 where: bonds (distance) C4'-P energy: -93.212 bonds (distance) P-C4' energy: -84.519 flat angles C4'-P-C4' energy: -103.387 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -93.932 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2208.761437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.761437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.754988 (E_RNA) where: Base-Base interactions energy: -1610.857 where: short stacking energy: -661.401 Base-Backbone interact. energy: -1.122 local terms energy: -598.776261 where: bonds (distance) C4'-P energy: -123.206 bonds (distance) P-C4' energy: -108.623 flat angles C4'-P-C4' energy: -114.710 flat angles P-C4'-P energy: -76.887 tors. eta vs tors. theta energy: -175.350 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2146.157206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.157206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.057663 (E_RNA) where: Base-Base interactions energy: -1552.586 where: short stacking energy: -638.283 Base-Backbone interact. energy: -2.228 local terms energy: -595.244340 where: bonds (distance) C4'-P energy: -98.131 bonds (distance) P-C4' energy: -111.423 flat angles C4'-P-C4' energy: -131.473 flat angles P-C4'-P energy: -81.033 tors. eta vs tors. theta energy: -173.184 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2086.570997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.570997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.902928 (E_RNA) where: Base-Base interactions energy: -1513.061 where: short stacking energy: -630.862 Base-Backbone interact. energy: -0.614 local terms energy: -575.227993 where: bonds (distance) C4'-P energy: -101.332 bonds (distance) P-C4' energy: -113.347 flat angles C4'-P-C4' energy: -116.533 flat angles P-C4'-P energy: -74.234 tors. eta vs tors. theta energy: -169.782 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: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2013.481684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.481684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.813414 (E_RNA) where: Base-Base interactions energy: -1448.073 where: short stacking energy: -599.698 Base-Backbone interact. energy: 3.735 local terms energy: -575.476131 where: bonds (distance) C4'-P energy: -111.438 bonds (distance) P-C4' energy: -96.612 flat angles C4'-P-C4' energy: -120.601 flat angles P-C4'-P energy: -78.344 tors. eta vs tors. theta energy: -168.482 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1972.055424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.055424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.807525 (E_RNA) where: Base-Base interactions energy: -1456.246 where: short stacking energy: -599.716 Base-Backbone interact. energy: -0.030 local terms energy: -528.532079 where: bonds (distance) C4'-P energy: -90.729 bonds (distance) P-C4' energy: -87.078 flat angles C4'-P-C4' energy: -112.229 flat angles P-C4'-P energy: -79.932 tors. eta vs tors. theta energy: -158.565 Dist. restrs. and SS energy: 12.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1941.418878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.418878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.431808 (E_RNA) where: Base-Base interactions energy: -1411.560 where: short stacking energy: -597.983 Base-Backbone interact. energy: -1.417 local terms energy: -533.454640 where: bonds (distance) C4'-P energy: -84.812 bonds (distance) P-C4' energy: -88.388 flat angles C4'-P-C4' energy: -124.270 flat angles P-C4'-P energy: -67.740 tors. eta vs tors. theta energy: -168.244 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1883.381520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.381520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.111664 (E_RNA) where: Base-Base interactions energy: -1335.368 where: short stacking energy: -551.765 Base-Backbone interact. energy: 0.998 local terms energy: -553.741466 where: bonds (distance) C4'-P energy: -94.183 bonds (distance) P-C4' energy: -101.377 flat angles C4'-P-C4' energy: -113.648 flat angles P-C4'-P energy: -93.103 tors. eta vs tors. theta energy: -151.430 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1678.848831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.848831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.105990 (E_RNA) where: Base-Base interactions energy: -1196.339 where: short stacking energy: -468.225 Base-Backbone interact. energy: -3.212 local terms energy: -490.554715 where: bonds (distance) C4'-P energy: -95.782 bonds (distance) P-C4' energy: -93.294 flat angles C4'-P-C4' energy: -112.436 flat angles P-C4'-P energy: -65.217 tors. eta vs tors. theta energy: -123.826 Dist. restrs. and SS energy: 11.257 (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: 366 Temperature: 1.300000 Total energy: -1587.904288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.904288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.235145 (E_RNA) where: Base-Base interactions energy: -1139.280 where: short stacking energy: -449.862 Base-Backbone interact. energy: -1.770 local terms energy: -451.184453 where: bonds (distance) C4'-P energy: -75.882 bonds (distance) P-C4' energy: -94.658 flat angles C4'-P-C4' energy: -103.492 flat angles P-C4'-P energy: -59.247 tors. eta vs tors. theta energy: -117.906 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1547.526756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.526756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.051613 (E_RNA) where: Base-Base interactions energy: -1129.914 where: short stacking energy: -457.494 Base-Backbone interact. energy: 6.855 local terms energy: -433.992426 where: bonds (distance) C4'-P energy: -59.831 bonds (distance) P-C4' energy: -88.857 flat angles C4'-P-C4' energy: -102.472 flat angles P-C4'-P energy: -57.526 tors. eta vs tors. theta energy: -125.306 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2229.138128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.138128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.344480 (E_RNA) where: Base-Base interactions energy: -1631.464 where: short stacking energy: -691.963 Base-Backbone interact. energy: 1.257 local terms energy: -601.137607 where: bonds (distance) C4'-P energy: -97.409 bonds (distance) P-C4' energy: -111.142 flat angles C4'-P-C4' energy: -130.041 flat angles P-C4'-P energy: -82.525 tors. eta vs tors. theta energy: -180.021 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2148.009603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.009603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.782894 (E_RNA) where: Base-Base interactions energy: -1553.641 where: short stacking energy: -634.995 Base-Backbone interact. energy: -1.458 local terms energy: -596.683987 where: bonds (distance) C4'-P energy: -102.361 bonds (distance) P-C4' energy: -101.901 flat angles C4'-P-C4' energy: -127.188 flat angles P-C4'-P energy: -90.693 tors. eta vs tors. theta energy: -174.541 Dist. restrs. and SS energy: 3.773 (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: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2071.533071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.533071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.660951 (E_RNA) where: Base-Base interactions energy: -1486.506 where: short stacking energy: -598.717 Base-Backbone interact. energy: -2.971 local terms energy: -584.184261 where: bonds (distance) C4'-P energy: -99.239 bonds (distance) P-C4' energy: -102.222 flat angles C4'-P-C4' energy: -132.499 flat angles P-C4'-P energy: -89.095 tors. eta vs tors. theta energy: -161.128 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1988.884572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.884572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.852528 (E_RNA) where: Base-Base interactions energy: -1449.206 where: short stacking energy: -628.500 Base-Backbone interact. energy: -2.277 local terms energy: -543.370021 where: bonds (distance) C4'-P energy: -84.228 bonds (distance) P-C4' energy: -100.250 flat angles C4'-P-C4' energy: -113.374 flat angles P-C4'-P energy: -78.912 tors. eta vs tors. theta energy: -166.605 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1972.027485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.027485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.704069 (E_RNA) where: Base-Base interactions energy: -1428.801 where: short stacking energy: -599.626 Base-Backbone interact. energy: -1.756 local terms energy: -555.146409 where: bonds (distance) C4'-P energy: -102.764 bonds (distance) P-C4' energy: -98.228 flat angles C4'-P-C4' energy: -130.952 flat angles P-C4'-P energy: -66.513 tors. eta vs tors. theta energy: -156.689 Dist. restrs. and SS energy: 13.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1948.943832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.943832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.389901 (E_RNA) where: Base-Base interactions energy: -1415.570 where: short stacking energy: -569.081 Base-Backbone interact. energy: 2.886 local terms energy: -540.706362 where: bonds (distance) C4'-P energy: -101.356 bonds (distance) P-C4' energy: -97.758 flat angles C4'-P-C4' energy: -119.083 flat angles P-C4'-P energy: -57.329 tors. eta vs tors. theta energy: -165.180 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1874.283010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.283010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.745290 (E_RNA) where: Base-Base interactions energy: -1337.125 where: short stacking energy: -542.576 Base-Backbone interact. energy: 0.005 local terms energy: -543.624967 where: bonds (distance) C4'-P energy: -102.891 bonds (distance) P-C4' energy: -97.600 flat angles C4'-P-C4' energy: -116.398 flat angles P-C4'-P energy: -80.114 tors. eta vs tors. theta energy: -146.622 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: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1721.250911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.250911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.263428 (E_RNA) where: Base-Base interactions energy: -1239.273 where: short stacking energy: -493.648 Base-Backbone interact. energy: 2.665 local terms energy: -489.655054 where: bonds (distance) C4'-P energy: -93.021 bonds (distance) P-C4' energy: -96.896 flat angles C4'-P-C4' energy: -108.511 flat angles P-C4'-P energy: -68.593 tors. eta vs tors. theta energy: -122.634 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1547.797815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.797815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.052350 (E_RNA) where: Base-Base interactions energy: -1117.811 where: short stacking energy: -457.252 Base-Backbone interact. energy: -0.198 local terms energy: -436.042729 where: bonds (distance) C4'-P energy: -82.771 bonds (distance) P-C4' energy: -92.591 flat angles C4'-P-C4' energy: -91.178 flat angles P-C4'-P energy: -69.811 tors. eta vs tors. theta energy: -99.691 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1499.907652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.907652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.557847 (E_RNA) where: Base-Base interactions energy: -1074.538 where: short stacking energy: -443.696 Base-Backbone interact. energy: -0.685 local terms energy: -433.335574 where: bonds (distance) C4'-P energy: -88.368 bonds (distance) P-C4' energy: -83.007 flat angles C4'-P-C4' energy: -104.021 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -113.073 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: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2235.172262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.172262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.732400 (E_RNA) where: Base-Base interactions energy: -1610.577 where: short stacking energy: -664.554 Base-Backbone interact. energy: -2.008 local terms energy: -626.147081 where: bonds (distance) C4'-P energy: -117.343 bonds (distance) P-C4' energy: -110.296 flat angles C4'-P-C4' energy: -130.491 flat angles P-C4'-P energy: -86.469 tors. eta vs tors. theta energy: -181.547 Dist. restrs. and SS energy: 3.560 (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: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2129.253388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.253388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.882759 (E_RNA) where: Base-Base interactions energy: -1536.417 where: short stacking energy: -614.454 Base-Backbone interact. energy: -1.177 local terms energy: -594.288862 where: bonds (distance) C4'-P energy: -106.035 bonds (distance) P-C4' energy: -112.034 flat angles C4'-P-C4' energy: -133.708 flat angles P-C4'-P energy: -82.399 tors. eta vs tors. theta energy: -160.114 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2074.436653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.436653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.537072 (E_RNA) where: Base-Base interactions energy: -1505.011 where: short stacking energy: -612.351 Base-Backbone interact. energy: 0.592 local terms energy: -573.118320 where: bonds (distance) C4'-P energy: -106.231 bonds (distance) P-C4' energy: -88.398 flat angles C4'-P-C4' energy: -121.368 flat angles P-C4'-P energy: -83.684 tors. eta vs tors. theta energy: -173.438 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1990.160272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.160272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.344367 (E_RNA) where: Base-Base interactions energy: -1428.293 where: short stacking energy: -598.146 Base-Backbone interact. energy: -0.711 local terms energy: -564.340031 where: bonds (distance) C4'-P energy: -101.598 bonds (distance) P-C4' energy: -111.110 flat angles C4'-P-C4' energy: -126.383 flat angles P-C4'-P energy: -66.411 tors. eta vs tors. theta energy: -158.838 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1941.351557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.351557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.231935 (E_RNA) where: Base-Base interactions energy: -1410.715 where: short stacking energy: -613.430 Base-Backbone interact. energy: -1.228 local terms energy: -536.288675 where: bonds (distance) C4'-P energy: -81.413 bonds (distance) P-C4' energy: -98.498 flat angles C4'-P-C4' energy: -116.851 flat angles P-C4'-P energy: -81.775 tors. eta vs tors. theta energy: -157.753 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1932.983539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.983539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.201352 (E_RNA) where: Base-Base interactions energy: -1417.053 where: short stacking energy: -576.325 Base-Backbone interact. energy: -2.893 local terms energy: -525.255544 where: bonds (distance) C4'-P energy: -92.690 bonds (distance) P-C4' energy: -85.598 flat angles C4'-P-C4' energy: -127.214 flat angles P-C4'-P energy: -75.084 tors. eta vs tors. theta energy: -144.669 Dist. restrs. and SS energy: 12.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1813.752374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.752374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.629519 (E_RNA) where: Base-Base interactions energy: -1333.555 where: short stacking energy: -559.221 Base-Backbone interact. energy: 3.069 local terms energy: -490.143903 where: bonds (distance) C4'-P energy: -80.020 bonds (distance) P-C4' energy: -80.513 flat angles C4'-P-C4' energy: -114.593 flat angles P-C4'-P energy: -67.420 tors. eta vs tors. theta energy: -147.599 Dist. restrs. and SS energy: 6.877 (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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1657.160535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.160535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.978673 (E_RNA) where: Base-Base interactions energy: -1168.381 where: short stacking energy: -468.407 Base-Backbone interact. energy: 0.788 local terms energy: -496.385769 where: bonds (distance) C4'-P energy: -101.167 bonds (distance) P-C4' energy: -87.964 flat angles C4'-P-C4' energy: -105.592 flat angles P-C4'-P energy: -69.718 tors. eta vs tors. theta energy: -131.944 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1554.156341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.156341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.336702 (E_RNA) where: Base-Base interactions energy: -1112.247 where: short stacking energy: -483.347 Base-Backbone interact. energy: -1.477 local terms energy: -444.612917 where: bonds (distance) C4'-P energy: -85.084 bonds (distance) P-C4' energy: -77.961 flat angles C4'-P-C4' energy: -116.960 flat angles P-C4'-P energy: -55.869 tors. eta vs tors. theta energy: -108.740 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1454.334028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.334028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.396248 (E_RNA) where: Base-Base interactions energy: -1037.487 where: short stacking energy: -425.871 Base-Backbone interact. energy: 0.907 local terms energy: -429.815793 where: bonds (distance) C4'-P energy: -92.199 bonds (distance) P-C4' energy: -88.385 flat angles C4'-P-C4' energy: -104.438 flat angles P-C4'-P energy: -54.904 tors. eta vs tors. theta energy: -89.890 Dist. restrs. and SS energy: 12.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2247.866611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.866611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.551924 (E_RNA) where: Base-Base interactions energy: -1637.925 where: short stacking energy: -697.395 Base-Backbone interact. energy: -3.652 local terms energy: -608.975475 where: bonds (distance) C4'-P energy: -91.998 bonds (distance) P-C4' energy: -109.768 flat angles C4'-P-C4' energy: -129.655 flat angles P-C4'-P energy: -94.649 tors. eta vs tors. theta energy: -182.905 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: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2130.165119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.165119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.191458 (E_RNA) where: Base-Base interactions energy: -1550.408 where: short stacking energy: -646.326 Base-Backbone interact. energy: -1.070 local terms energy: -582.713304 where: bonds (distance) C4'-P energy: -100.075 bonds (distance) P-C4' energy: -118.511 flat angles C4'-P-C4' energy: -116.261 flat angles P-C4'-P energy: -77.037 tors. eta vs tors. theta energy: -170.829 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2089.399336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.399336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.901403 (E_RNA) where: Base-Base interactions energy: -1508.674 where: short stacking energy: -628.866 Base-Backbone interact. energy: -1.767 local terms energy: -582.460388 where: bonds (distance) C4'-P energy: -107.033 bonds (distance) P-C4' energy: -97.812 flat angles C4'-P-C4' energy: -128.454 flat angles P-C4'-P energy: -81.371 tors. eta vs tors. theta energy: -167.790 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2005.962979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.962979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.946387 (E_RNA) where: Base-Base interactions energy: -1437.836 where: short stacking energy: -607.410 Base-Backbone interact. energy: 5.750 local terms energy: -577.859988 where: bonds (distance) C4'-P energy: -101.973 bonds (distance) P-C4' energy: -102.589 flat angles C4'-P-C4' energy: -128.084 flat angles P-C4'-P energy: -90.155 tors. eta vs tors. theta energy: -155.060 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1985.177455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.177455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.183176 (E_RNA) where: Base-Base interactions energy: -1427.276 where: short stacking energy: -607.837 Base-Backbone interact. energy: -0.337 local terms energy: -565.570444 where: bonds (distance) C4'-P energy: -86.954 bonds (distance) P-C4' energy: -99.261 flat angles C4'-P-C4' energy: -122.268 flat angles P-C4'-P energy: -88.220 tors. eta vs tors. theta energy: -168.868 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1924.221575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.221575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.768082 (E_RNA) where: Base-Base interactions energy: -1392.709 where: short stacking energy: -561.164 Base-Backbone interact. energy: -1.167 local terms energy: -540.891513 where: bonds (distance) C4'-P energy: -97.202 bonds (distance) P-C4' energy: -96.654 flat angles C4'-P-C4' energy: -122.581 flat angles P-C4'-P energy: -79.740 tors. eta vs tors. theta energy: -144.715 Dist. restrs. and SS energy: 10.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1853.554461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.554461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.553595 (E_RNA) where: Base-Base interactions energy: -1338.333 where: short stacking energy: -545.390 Base-Backbone interact. energy: 0.845 local terms energy: -522.065402 where: bonds (distance) C4'-P energy: -85.570 bonds (distance) P-C4' energy: -87.537 flat angles C4'-P-C4' energy: -115.097 flat angles P-C4'-P energy: -92.119 tors. eta vs tors. theta energy: -141.742 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1665.758720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.758720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.243152 (E_RNA) where: Base-Base interactions energy: -1217.684 where: short stacking energy: -485.535 Base-Backbone interact. energy: -2.981 local terms energy: -451.578264 where: bonds (distance) C4'-P energy: -84.083 bonds (distance) P-C4' energy: -86.817 flat angles C4'-P-C4' energy: -94.731 flat angles P-C4'-P energy: -67.224 tors. eta vs tors. theta energy: -118.723 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1546.628536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.628536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.307351 (E_RNA) where: Base-Base interactions energy: -1097.834 where: short stacking energy: -451.553 Base-Backbone interact. energy: 1.718 local terms energy: -460.190785 where: bonds (distance) C4'-P energy: -81.331 bonds (distance) P-C4' energy: -77.262 flat angles C4'-P-C4' energy: -112.471 flat angles P-C4'-P energy: -71.016 tors. eta vs tors. theta energy: -118.112 Dist. restrs. and SS energy: 9.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1466.064971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.064971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.034115 (E_RNA) where: Base-Base interactions energy: -1053.973 where: short stacking energy: -440.452 Base-Backbone interact. energy: 2.219 local terms energy: -425.280855 where: bonds (distance) C4'-P energy: -83.280 bonds (distance) P-C4' energy: -99.212 flat angles C4'-P-C4' energy: -73.169 flat angles P-C4'-P energy: -60.695 tors. eta vs tors. theta energy: -108.924 Dist. restrs. and SS energy: 10.969 (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: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2228.685995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.685995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.838380 (E_RNA) where: Base-Base interactions energy: -1610.707 where: short stacking energy: -686.655 Base-Backbone interact. energy: -1.353 local terms energy: -619.778348 where: bonds (distance) C4'-P energy: -105.268 bonds (distance) P-C4' energy: -103.691 flat angles C4'-P-C4' energy: -140.102 flat angles P-C4'-P energy: -83.061 tors. eta vs tors. theta energy: -187.656 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: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2132.960982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.960982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.036121 (E_RNA) where: Base-Base interactions energy: -1541.549 where: short stacking energy: -630.226 Base-Backbone interact. energy: 0.576 local terms energy: -594.062844 where: bonds (distance) C4'-P energy: -110.528 bonds (distance) P-C4' energy: -104.159 flat angles C4'-P-C4' energy: -126.200 flat angles P-C4'-P energy: -87.015 tors. eta vs tors. theta energy: -166.162 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2054.828111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.828111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.701016 (E_RNA) where: Base-Base interactions energy: -1468.465 where: short stacking energy: -603.784 Base-Backbone interact. energy: -3.556 local terms energy: -586.679962 where: bonds (distance) C4'-P energy: -97.692 bonds (distance) P-C4' energy: -118.948 flat angles C4'-P-C4' energy: -119.978 flat angles P-C4'-P energy: -79.131 tors. eta vs tors. theta energy: -170.931 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2028.326942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.326942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.655040 (E_RNA) where: Base-Base interactions energy: -1449.187 where: short stacking energy: -613.850 Base-Backbone interact. energy: -0.816 local terms energy: -581.652482 where: bonds (distance) C4'-P energy: -102.497 bonds (distance) P-C4' energy: -107.173 flat angles C4'-P-C4' energy: -127.588 flat angles P-C4'-P energy: -77.690 tors. eta vs tors. theta energy: -166.704 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1972.880327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.880327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.984651 (E_RNA) where: Base-Base interactions energy: -1414.441 where: short stacking energy: -591.736 Base-Backbone interact. energy: -2.020 local terms energy: -561.523722 where: bonds (distance) C4'-P energy: -105.001 bonds (distance) P-C4' energy: -97.425 flat angles C4'-P-C4' energy: -118.689 flat angles P-C4'-P energy: -75.299 tors. eta vs tors. theta energy: -165.110 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1905.798454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.798454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.314482 (E_RNA) where: Base-Base interactions energy: -1405.767 where: short stacking energy: -578.766 Base-Backbone interact. energy: -1.073 local terms energy: -509.474729 where: bonds (distance) C4'-P energy: -97.410 bonds (distance) P-C4' energy: -98.839 flat angles C4'-P-C4' energy: -101.615 flat angles P-C4'-P energy: -66.757 tors. eta vs tors. theta energy: -144.854 Dist. restrs. and SS energy: 10.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1856.507216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.507216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.583870 (E_RNA) where: Base-Base interactions energy: -1371.934 where: short stacking energy: -544.509 Base-Backbone interact. energy: 0.138 local terms energy: -493.787647 where: bonds (distance) C4'-P energy: -74.646 bonds (distance) P-C4' energy: -95.180 flat angles C4'-P-C4' energy: -118.101 flat angles P-C4'-P energy: -59.155 tors. eta vs tors. theta energy: -146.706 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1666.638130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.638130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.524473 (E_RNA) where: Base-Base interactions energy: -1197.005 where: short stacking energy: -495.715 Base-Backbone interact. energy: 3.108 local terms energy: -483.626927 where: bonds (distance) C4'-P energy: -73.100 bonds (distance) P-C4' energy: -100.730 flat angles C4'-P-C4' energy: -105.648 flat angles P-C4'-P energy: -68.569 tors. eta vs tors. theta energy: -135.580 Dist. restrs. and SS energy: 10.886 (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: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1547.275150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.275150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.235260 (E_RNA) where: Base-Base interactions energy: -1118.617 where: short stacking energy: -462.900 Base-Backbone interact. energy: 0.176 local terms energy: -438.794396 where: bonds (distance) C4'-P energy: -91.765 bonds (distance) P-C4' energy: -79.857 flat angles C4'-P-C4' energy: -106.149 flat angles P-C4'-P energy: -54.462 tors. eta vs tors. theta energy: -106.563 Dist. restrs. and SS energy: 9.960 (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: 370 Temperature: 1.350000 Total energy: -1508.455531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.455531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.262139 (E_RNA) where: Base-Base interactions energy: -1077.478 where: short stacking energy: -441.873 Base-Backbone interact. energy: -0.745 local terms energy: -437.039222 where: bonds (distance) C4'-P energy: -94.504 bonds (distance) P-C4' energy: -67.329 flat angles C4'-P-C4' energy: -94.992 flat angles P-C4'-P energy: -65.491 tors. eta vs tors. theta energy: -114.724 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2228.936905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.936905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.080086 (E_RNA) where: Base-Base interactions energy: -1610.530 where: short stacking energy: -664.771 Base-Backbone interact. energy: -2.486 local terms energy: -620.064854 where: bonds (distance) C4'-P energy: -96.085 bonds (distance) P-C4' energy: -114.001 flat angles C4'-P-C4' energy: -136.824 flat angles P-C4'-P energy: -92.429 tors. eta vs tors. theta energy: -180.726 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: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2100.422883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.422883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.095385 (E_RNA) where: Base-Base interactions energy: -1526.893 where: short stacking energy: -624.163 Base-Backbone interact. energy: 0.404 local terms energy: -577.606078 where: bonds (distance) C4'-P energy: -85.614 bonds (distance) P-C4' energy: -102.472 flat angles C4'-P-C4' energy: -128.962 flat angles P-C4'-P energy: -97.091 tors. eta vs tors. theta energy: -163.466 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2050.608670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.608670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.018367 (E_RNA) where: Base-Base interactions energy: -1464.335 where: short stacking energy: -595.616 Base-Backbone interact. energy: -1.979 local terms energy: -588.704965 where: bonds (distance) C4'-P energy: -120.425 bonds (distance) P-C4' energy: -106.865 flat angles C4'-P-C4' energy: -130.595 flat angles P-C4'-P energy: -79.852 tors. eta vs tors. theta energy: -150.969 Dist. restrs. and SS energy: 4.410 (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: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2036.430900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.430900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.044342 (E_RNA) where: Base-Base interactions energy: -1469.766 where: short stacking energy: -626.930 Base-Backbone interact. energy: 0.001 local terms energy: -568.279777 where: bonds (distance) C4'-P energy: -89.605 bonds (distance) P-C4' energy: -109.589 flat angles C4'-P-C4' energy: -118.770 flat angles P-C4'-P energy: -83.074 tors. eta vs tors. theta energy: -167.242 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1967.312455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.312455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.571709 (E_RNA) where: Base-Base interactions energy: -1423.272 where: short stacking energy: -594.344 Base-Backbone interact. energy: 1.177 local terms energy: -550.476535 where: bonds (distance) C4'-P energy: -101.010 bonds (distance) P-C4' energy: -109.488 flat angles C4'-P-C4' energy: -111.603 flat angles P-C4'-P energy: -73.309 tors. eta vs tors. theta energy: -155.067 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: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1911.878274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.878274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.784821 (E_RNA) where: Base-Base interactions energy: -1407.107 where: short stacking energy: -545.313 Base-Backbone interact. energy: 2.487 local terms energy: -518.164273 where: bonds (distance) C4'-P energy: -101.482 bonds (distance) P-C4' energy: -102.445 flat angles C4'-P-C4' energy: -107.671 flat angles P-C4'-P energy: -76.282 tors. eta vs tors. theta energy: -130.284 Dist. restrs. and SS energy: 10.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1883.472081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.472081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.203010 (E_RNA) where: Base-Base interactions energy: -1374.853 where: short stacking energy: -559.372 Base-Backbone interact. energy: -2.557 local terms energy: -508.793172 where: bonds (distance) C4'-P energy: -91.973 bonds (distance) P-C4' energy: -76.079 flat angles C4'-P-C4' energy: -111.909 flat angles P-C4'-P energy: -72.760 tors. eta vs tors. theta energy: -156.072 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1669.808890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.808890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.364972 (E_RNA) where: Base-Base interactions energy: -1205.840 where: short stacking energy: -482.665 Base-Backbone interact. energy: 1.868 local terms energy: -469.393080 where: bonds (distance) C4'-P energy: -91.064 bonds (distance) P-C4' energy: -84.139 flat angles C4'-P-C4' energy: -95.186 flat angles P-C4'-P energy: -65.267 tors. eta vs tors. theta energy: -133.737 Dist. restrs. and SS energy: 3.556 (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: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1547.622838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.622838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.082180 (E_RNA) where: Base-Base interactions energy: -1086.013 where: short stacking energy: -444.875 Base-Backbone interact. energy: -0.430 local terms energy: -467.638781 where: bonds (distance) C4'-P energy: -110.754 bonds (distance) P-C4' energy: -99.018 flat angles C4'-P-C4' energy: -104.422 flat angles P-C4'-P energy: -58.531 tors. eta vs tors. theta energy: -94.914 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1497.214956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.214956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.921545 (E_RNA) where: Base-Base interactions energy: -1045.323 where: short stacking energy: -436.428 Base-Backbone interact. energy: 0.546 local terms energy: -459.145311 where: bonds (distance) C4'-P energy: -83.065 bonds (distance) P-C4' energy: -92.958 flat angles C4'-P-C4' energy: -108.401 flat angles P-C4'-P energy: -67.305 tors. eta vs tors. theta energy: -107.417 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2234.641758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.641758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.155851 (E_RNA) where: Base-Base interactions energy: -1611.439 where: short stacking energy: -662.290 Base-Backbone interact. energy: 0.268 local terms energy: -625.984744 where: bonds (distance) C4'-P energy: -109.977 bonds (distance) P-C4' energy: -112.283 flat angles C4'-P-C4' energy: -132.626 flat angles P-C4'-P energy: -92.241 tors. eta vs tors. theta energy: -178.858 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: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2130.980763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.980763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.741319 (E_RNA) where: Base-Base interactions energy: -1532.327 where: short stacking energy: -641.452 Base-Backbone interact. energy: -1.903 local terms energy: -599.511301 where: bonds (distance) C4'-P energy: -101.924 bonds (distance) P-C4' energy: -113.372 flat angles C4'-P-C4' energy: -121.682 flat angles P-C4'-P energy: -94.632 tors. eta vs tors. theta energy: -167.901 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2061.307424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.307424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.739538 (E_RNA) where: Base-Base interactions energy: -1486.958 where: short stacking energy: -615.655 Base-Backbone interact. energy: -3.187 local terms energy: -572.594458 where: bonds (distance) C4'-P energy: -92.264 bonds (distance) P-C4' energy: -103.950 flat angles C4'-P-C4' energy: -126.547 flat angles P-C4'-P energy: -82.100 tors. eta vs tors. theta energy: -167.733 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2046.096066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.096066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.036521 (E_RNA) where: Base-Base interactions energy: -1487.572 where: short stacking energy: -607.944 Base-Backbone interact. energy: -0.510 local terms energy: -561.954673 where: bonds (distance) C4'-P energy: -100.563 bonds (distance) P-C4' energy: -106.993 flat angles C4'-P-C4' energy: -121.158 flat angles P-C4'-P energy: -71.172 tors. eta vs tors. theta energy: -162.069 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: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1938.862801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.862801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.004079 (E_RNA) where: Base-Base interactions energy: -1395.506 where: short stacking energy: -587.494 Base-Backbone interact. energy: 0.149 local terms energy: -553.646782 where: bonds (distance) C4'-P energy: -95.986 bonds (distance) P-C4' energy: -116.465 flat angles C4'-P-C4' energy: -114.270 flat angles P-C4'-P energy: -70.566 tors. eta vs tors. theta energy: -156.360 Dist. restrs. and SS energy: 10.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1900.364525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.364525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.887663 (E_RNA) where: Base-Base interactions energy: -1395.847 where: short stacking energy: -551.585 Base-Backbone interact. energy: -3.352 local terms energy: -509.688889 where: bonds (distance) C4'-P energy: -88.309 bonds (distance) P-C4' energy: -99.269 flat angles C4'-P-C4' energy: -116.953 flat angles P-C4'-P energy: -69.033 tors. eta vs tors. theta energy: -136.125 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1860.753457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.753457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.901812 (E_RNA) where: Base-Base interactions energy: -1329.451 where: short stacking energy: -542.958 Base-Backbone interact. energy: 3.144 local terms energy: -538.594731 where: bonds (distance) C4'-P energy: -98.826 bonds (distance) P-C4' energy: -100.056 flat angles C4'-P-C4' energy: -114.111 flat angles P-C4'-P energy: -71.207 tors. eta vs tors. theta energy: -154.394 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: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1671.746377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.746377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.305021 (E_RNA) where: Base-Base interactions energy: -1212.778 where: short stacking energy: -486.069 Base-Backbone interact. energy: -3.844 local terms energy: -464.683690 where: bonds (distance) C4'-P energy: -108.503 bonds (distance) P-C4' energy: -96.327 flat angles C4'-P-C4' energy: -90.243 flat angles P-C4'-P energy: -55.511 tors. eta vs tors. theta energy: -114.099 Dist. restrs. and SS energy: 9.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1544.858349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.858349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.331239 (E_RNA) where: Base-Base interactions energy: -1107.839 where: short stacking energy: -469.776 Base-Backbone interact. energy: -2.140 local terms energy: -443.352024 where: bonds (distance) C4'-P energy: -74.080 bonds (distance) P-C4' energy: -91.451 flat angles C4'-P-C4' energy: -111.489 flat angles P-C4'-P energy: -63.516 tors. eta vs tors. theta energy: -102.816 Dist. restrs. and SS energy: 8.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1489.728566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.728566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.316644 (E_RNA) where: Base-Base interactions energy: -1076.859 where: short stacking energy: -419.992 Base-Backbone interact. energy: -0.439 local terms energy: -421.018752 where: bonds (distance) C4'-P energy: -76.092 bonds (distance) P-C4' energy: -90.923 flat angles C4'-P-C4' energy: -87.460 flat angles P-C4'-P energy: -65.071 tors. eta vs tors. theta energy: -101.473 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2250.278772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.278772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.911725 (E_RNA) where: Base-Base interactions energy: -1595.215 where: short stacking energy: -679.254 Base-Backbone interact. energy: -5.362 local terms energy: -652.334516 where: bonds (distance) C4'-P energy: -122.688 bonds (distance) P-C4' energy: -122.662 flat angles C4'-P-C4' energy: -128.571 flat angles P-C4'-P energy: -86.241 tors. eta vs tors. theta energy: -192.171 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2129.688337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.688337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.478068 (E_RNA) where: Base-Base interactions energy: -1553.745 where: short stacking energy: -629.477 Base-Backbone interact. energy: -2.656 local terms energy: -575.076808 where: bonds (distance) C4'-P energy: -104.283 bonds (distance) P-C4' energy: -114.482 flat angles C4'-P-C4' energy: -116.725 flat angles P-C4'-P energy: -82.996 tors. eta vs tors. theta energy: -156.590 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2087.223168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.223168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.303353 (E_RNA) where: Base-Base interactions energy: -1516.597 where: short stacking energy: -635.146 Base-Backbone interact. energy: -2.423 local terms energy: -570.283453 where: bonds (distance) C4'-P energy: -100.930 bonds (distance) P-C4' energy: -89.282 flat angles C4'-P-C4' energy: -125.833 flat angles P-C4'-P energy: -84.262 tors. eta vs tors. theta energy: -169.976 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2056.647229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.647229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.801151 (E_RNA) where: Base-Base interactions energy: -1473.851 where: short stacking energy: -617.971 Base-Backbone interact. energy: -1.914 local terms energy: -586.036535 where: bonds (distance) C4'-P energy: -102.957 bonds (distance) P-C4' energy: -109.564 flat angles C4'-P-C4' energy: -127.243 flat angles P-C4'-P energy: -74.959 tors. eta vs tors. theta energy: -171.315 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: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1952.974713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.974713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.689055 (E_RNA) where: Base-Base interactions energy: -1412.398 where: short stacking energy: -589.029 Base-Backbone interact. energy: -1.913 local terms energy: -541.377772 where: bonds (distance) C4'-P energy: -98.963 bonds (distance) P-C4' energy: -93.955 flat angles C4'-P-C4' energy: -120.961 flat angles P-C4'-P energy: -70.012 tors. eta vs tors. theta energy: -157.487 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: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1925.327272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.327272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.018488 (E_RNA) where: Base-Base interactions energy: -1408.505 where: short stacking energy: -552.950 Base-Backbone interact. energy: -2.364 local terms energy: -522.149202 where: bonds (distance) C4'-P energy: -95.506 bonds (distance) P-C4' energy: -99.897 flat angles C4'-P-C4' energy: -115.378 flat angles P-C4'-P energy: -62.515 tors. eta vs tors. theta energy: -148.854 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1889.363606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.363606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.233795 (E_RNA) where: Base-Base interactions energy: -1398.314 where: short stacking energy: -539.321 Base-Backbone interact. energy: -3.916 local terms energy: -492.002897 where: bonds (distance) C4'-P energy: -90.411 bonds (distance) P-C4' energy: -69.596 flat angles C4'-P-C4' energy: -111.629 flat angles P-C4'-P energy: -76.008 tors. eta vs tors. theta energy: -144.359 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1610.324081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.324081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.604360 (E_RNA) where: Base-Base interactions energy: -1162.753 where: short stacking energy: -445.445 Base-Backbone interact. energy: 0.010 local terms energy: -453.861304 where: bonds (distance) C4'-P energy: -80.874 bonds (distance) P-C4' energy: -101.784 flat angles C4'-P-C4' energy: -97.727 flat angles P-C4'-P energy: -72.864 tors. eta vs tors. theta energy: -100.612 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1552.667045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.667045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.845978 (E_RNA) where: Base-Base interactions energy: -1122.301 where: short stacking energy: -475.820 Base-Backbone interact. energy: 0.813 local terms energy: -439.357881 where: bonds (distance) C4'-P energy: -79.714 bonds (distance) P-C4' energy: -93.193 flat angles C4'-P-C4' energy: -93.522 flat angles P-C4'-P energy: -70.375 tors. eta vs tors. theta energy: -102.554 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1449.403599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.403599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.075723 (E_RNA) where: Base-Base interactions energy: -1014.596 where: short stacking energy: -419.425 Base-Backbone interact. energy: -4.315 local terms energy: -439.164406 where: bonds (distance) C4'-P energy: -87.709 bonds (distance) P-C4' energy: -86.204 flat angles C4'-P-C4' energy: -104.412 flat angles P-C4'-P energy: -55.023 tors. eta vs tors. theta energy: -105.816 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: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2243.546841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.546841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.375627 (E_RNA) where: Base-Base interactions energy: -1634.367 where: short stacking energy: -689.491 Base-Backbone interact. energy: -1.499 local terms energy: -611.509713 where: bonds (distance) C4'-P energy: -108.831 bonds (distance) P-C4' energy: -100.450 flat angles C4'-P-C4' energy: -126.581 flat angles P-C4'-P energy: -90.659 tors. eta vs tors. theta energy: -184.988 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2117.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.837542 (E_RNA) where: Base-Base interactions energy: -1509.703 where: short stacking energy: -602.188 Base-Backbone interact. energy: -3.083 local terms energy: -606.051850 where: bonds (distance) C4'-P energy: -118.228 bonds (distance) P-C4' energy: -117.549 flat angles C4'-P-C4' energy: -121.034 flat angles P-C4'-P energy: -87.977 tors. eta vs tors. theta energy: -161.263 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2071.434234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.434234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.936309 (E_RNA) where: Base-Base interactions energy: -1495.714 where: short stacking energy: -602.042 Base-Backbone interact. energy: 2.546 local terms energy: -579.768914 where: bonds (distance) C4'-P energy: -98.007 bonds (distance) P-C4' energy: -112.536 flat angles C4'-P-C4' energy: -128.935 flat angles P-C4'-P energy: -81.168 tors. eta vs tors. theta energy: -159.122 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2037.494272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.494272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.471493 (E_RNA) where: Base-Base interactions energy: -1461.296 where: short stacking energy: -599.169 Base-Backbone interact. energy: -4.337 local terms energy: -575.838008 where: bonds (distance) C4'-P energy: -105.972 bonds (distance) P-C4' energy: -102.471 flat angles C4'-P-C4' energy: -128.304 flat angles P-C4'-P energy: -73.062 tors. eta vs tors. theta energy: -166.030 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1958.816196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.816196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.958569 (E_RNA) where: Base-Base interactions energy: -1396.203 where: short stacking energy: -590.718 Base-Backbone interact. energy: -1.499 local terms energy: -567.256493 where: bonds (distance) C4'-P energy: -98.182 bonds (distance) P-C4' energy: -106.230 flat angles C4'-P-C4' energy: -115.522 flat angles P-C4'-P energy: -79.270 tors. eta vs tors. theta energy: -168.052 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1931.763025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.763025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.901347 (E_RNA) where: Base-Base interactions energy: -1411.962 where: short stacking energy: -569.497 Base-Backbone interact. energy: -1.093 local terms energy: -528.846822 where: bonds (distance) C4'-P energy: -82.856 bonds (distance) P-C4' energy: -101.411 flat angles C4'-P-C4' energy: -116.933 flat angles P-C4'-P energy: -79.634 tors. eta vs tors. theta energy: -148.013 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: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1862.027543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.027543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.468300 (E_RNA) where: Base-Base interactions energy: -1346.538 where: short stacking energy: -566.216 Base-Backbone interact. energy: 0.730 local terms energy: -525.659976 where: bonds (distance) C4'-P energy: -93.936 bonds (distance) P-C4' energy: -93.466 flat angles C4'-P-C4' energy: -117.167 flat angles P-C4'-P energy: -65.718 tors. eta vs tors. theta energy: -155.372 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1650.223346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.223346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.094269 (E_RNA) where: Base-Base interactions energy: -1188.652 where: short stacking energy: -481.280 Base-Backbone interact. energy: -1.449 local terms energy: -464.992930 where: bonds (distance) C4'-P energy: -75.231 bonds (distance) P-C4' energy: -94.634 flat angles C4'-P-C4' energy: -109.404 flat angles P-C4'-P energy: -78.943 tors. eta vs tors. theta energy: -106.780 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1524.333174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.333174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.667943 (E_RNA) where: Base-Base interactions energy: -1073.963 where: short stacking energy: -442.536 Base-Backbone interact. energy: 1.185 local terms energy: -456.889562 where: bonds (distance) C4'-P energy: -83.566 bonds (distance) P-C4' energy: -83.486 flat angles C4'-P-C4' energy: -108.129 flat angles P-C4'-P energy: -74.145 tors. eta vs tors. theta energy: -107.564 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1480.883205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.883205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.320236 (E_RNA) where: Base-Base interactions energy: -1049.640 where: short stacking energy: -425.560 Base-Backbone interact. energy: -3.373 local terms energy: -436.307690 where: bonds (distance) C4'-P energy: -77.633 bonds (distance) P-C4' energy: -92.114 flat angles C4'-P-C4' energy: -113.532 flat angles P-C4'-P energy: -49.912 tors. eta vs tors. theta energy: -103.117 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2246.466478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.466478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.598053 (E_RNA) where: Base-Base interactions energy: -1613.813 where: short stacking energy: -658.944 Base-Backbone interact. energy: -1.186 local terms energy: -634.598819 where: bonds (distance) C4'-P energy: -114.376 bonds (distance) P-C4' energy: -115.448 flat angles C4'-P-C4' energy: -129.838 flat angles P-C4'-P energy: -87.246 tors. eta vs tors. theta energy: -187.690 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: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2108.377958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.377958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.265646 (E_RNA) where: Base-Base interactions energy: -1511.162 where: short stacking energy: -620.423 Base-Backbone interact. energy: -1.379 local terms energy: -597.723894 where: bonds (distance) C4'-P energy: -97.850 bonds (distance) P-C4' energy: -111.333 flat angles C4'-P-C4' energy: -132.727 flat angles P-C4'-P energy: -94.885 tors. eta vs tors. theta energy: -160.928 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2098.434372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.434372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.545772 (E_RNA) where: Base-Base interactions energy: -1504.706 where: short stacking energy: -615.451 Base-Backbone interact. energy: -5.601 local terms energy: -589.239300 where: bonds (distance) C4'-P energy: -101.934 bonds (distance) P-C4' energy: -112.527 flat angles C4'-P-C4' energy: -134.660 flat angles P-C4'-P energy: -69.993 tors. eta vs tors. theta energy: -170.125 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2005.815904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.815904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.963338 (E_RNA) where: Base-Base interactions energy: -1439.213 where: short stacking energy: -625.432 Base-Backbone interact. energy: -2.038 local terms energy: -571.712048 where: bonds (distance) C4'-P energy: -92.804 bonds (distance) P-C4' energy: -102.463 flat angles C4'-P-C4' energy: -117.597 flat angles P-C4'-P energy: -84.120 tors. eta vs tors. theta energy: -174.727 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1984.564273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.564273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.392862 (E_RNA) where: Base-Base interactions energy: -1420.758 where: short stacking energy: -567.987 Base-Backbone interact. energy: -1.813 local terms energy: -567.822540 where: bonds (distance) C4'-P energy: -93.862 bonds (distance) P-C4' energy: -103.291 flat angles C4'-P-C4' energy: -123.212 flat angles P-C4'-P energy: -83.794 tors. eta vs tors. theta energy: -163.664 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1903.827291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.827291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.956118 (E_RNA) where: Base-Base interactions energy: -1368.828 where: short stacking energy: -559.394 Base-Backbone interact. energy: -3.302 local terms energy: -538.825850 where: bonds (distance) C4'-P energy: -98.218 bonds (distance) P-C4' energy: -99.302 flat angles C4'-P-C4' energy: -118.077 flat angles P-C4'-P energy: -66.950 tors. eta vs tors. theta energy: -156.278 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1845.564970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.564970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.597054 (E_RNA) where: Base-Base interactions energy: -1366.497 where: short stacking energy: -534.571 Base-Backbone interact. energy: -4.454 local terms energy: -483.645689 where: bonds (distance) C4'-P energy: -93.895 bonds (distance) P-C4' energy: -87.560 flat angles C4'-P-C4' energy: -100.310 flat angles P-C4'-P energy: -65.720 tors. eta vs tors. theta energy: -136.160 Dist. restrs. and SS energy: 9.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1675.030689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.030689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.816309 (E_RNA) where: Base-Base interactions energy: -1223.799 where: short stacking energy: -496.175 Base-Backbone interact. energy: -0.979 local terms energy: -454.038732 where: bonds (distance) C4'-P energy: -71.521 bonds (distance) P-C4' energy: -98.289 flat angles C4'-P-C4' energy: -110.748 flat angles P-C4'-P energy: -51.220 tors. eta vs tors. theta energy: -122.261 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: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1544.177063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.177063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.193874 (E_RNA) where: Base-Base interactions energy: -1076.197 where: short stacking energy: -458.603 Base-Backbone interact. energy: -5.260 local terms energy: -470.737718 where: bonds (distance) C4'-P energy: -89.519 bonds (distance) P-C4' energy: -104.932 flat angles C4'-P-C4' energy: -94.426 flat angles P-C4'-P energy: -65.965 tors. eta vs tors. theta energy: -115.895 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1456.963691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.963691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.501905 (E_RNA) where: Base-Base interactions energy: -1056.337 where: short stacking energy: -426.897 Base-Backbone interact. energy: -0.386 local terms energy: -408.778269 where: bonds (distance) C4'-P energy: -82.555 bonds (distance) P-C4' energy: -81.728 flat angles C4'-P-C4' energy: -92.198 flat angles P-C4'-P energy: -62.446 tors. eta vs tors. theta energy: -89.852 Dist. restrs. and SS energy: 8.538 (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: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2267.664730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.664730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.163387 (E_RNA) where: Base-Base interactions energy: -1634.108 where: short stacking energy: -686.505 Base-Backbone interact. energy: -1.185 local terms energy: -635.870763 where: bonds (distance) C4'-P energy: -114.871 bonds (distance) P-C4' energy: -118.921 flat angles C4'-P-C4' energy: -127.323 flat angles P-C4'-P energy: -90.661 tors. eta vs tors. theta energy: -184.095 Dist. restrs. and SS energy: 3.499 (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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2120.524045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.524045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.911749 (E_RNA) where: Base-Base interactions energy: -1541.972 where: short stacking energy: -624.518 Base-Backbone interact. energy: -0.875 local terms energy: -579.064814 where: bonds (distance) C4'-P energy: -97.025 bonds (distance) P-C4' energy: -115.834 flat angles C4'-P-C4' energy: -126.808 flat angles P-C4'-P energy: -79.511 tors. eta vs tors. theta energy: -159.886 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: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2111.610731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.610731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.249072 (E_RNA) where: Base-Base interactions energy: -1520.319 where: short stacking energy: -614.589 Base-Backbone interact. energy: 1.713 local terms energy: -594.642779 where: bonds (distance) C4'-P energy: -100.679 bonds (distance) P-C4' energy: -112.254 flat angles C4'-P-C4' energy: -126.804 flat angles P-C4'-P energy: -86.168 tors. eta vs tors. theta energy: -168.738 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: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2010.384621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.384621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.204247 (E_RNA) where: Base-Base interactions energy: -1443.636 where: short stacking energy: -577.320 Base-Backbone interact. energy: -2.384 local terms energy: -569.183924 where: bonds (distance) C4'-P energy: -102.930 bonds (distance) P-C4' energy: -106.558 flat angles C4'-P-C4' energy: -110.115 flat angles P-C4'-P energy: -82.549 tors. eta vs tors. theta energy: -167.032 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: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1948.572824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.572824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.010004 (E_RNA) where: Base-Base interactions energy: -1425.185 where: short stacking energy: -581.169 Base-Backbone interact. energy: 2.890 local terms energy: -532.715201 where: bonds (distance) C4'-P energy: -104.142 bonds (distance) P-C4' energy: -81.962 flat angles C4'-P-C4' energy: -117.428 flat angles P-C4'-P energy: -81.227 tors. eta vs tors. theta energy: -147.956 Dist. restrs. and SS energy: 6.437 (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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1896.074678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.074678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.366370 (E_RNA) where: Base-Base interactions energy: -1372.017 where: short stacking energy: -578.297 Base-Backbone interact. energy: -2.307 local terms energy: -530.041612 where: bonds (distance) C4'-P energy: -100.952 bonds (distance) P-C4' energy: -101.141 flat angles C4'-P-C4' energy: -113.531 flat angles P-C4'-P energy: -54.784 tors. eta vs tors. theta energy: -159.634 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1856.514173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.514173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.566785 (E_RNA) where: Base-Base interactions energy: -1349.751 where: short stacking energy: -540.360 Base-Backbone interact. energy: -2.975 local terms energy: -511.840015 where: bonds (distance) C4'-P energy: -91.461 bonds (distance) P-C4' energy: -97.942 flat angles C4'-P-C4' energy: -111.524 flat angles P-C4'-P energy: -80.511 tors. eta vs tors. theta energy: -130.402 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1659.395087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.395087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.009449 (E_RNA) where: Base-Base interactions energy: -1214.250 where: short stacking energy: -500.276 Base-Backbone interact. energy: -3.472 local terms energy: -448.287171 where: bonds (distance) C4'-P energy: -74.131 bonds (distance) P-C4' energy: -85.492 flat angles C4'-P-C4' energy: -102.758 flat angles P-C4'-P energy: -61.493 tors. eta vs tors. theta energy: -124.412 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1525.901582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.901582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.791400 (E_RNA) where: Base-Base interactions energy: -1105.950 where: short stacking energy: -455.812 Base-Backbone interact. energy: -3.215 local terms energy: -426.627086 where: bonds (distance) C4'-P energy: -64.024 bonds (distance) P-C4' energy: -95.306 flat angles C4'-P-C4' energy: -99.182 flat angles P-C4'-P energy: -59.387 tors. eta vs tors. theta energy: -108.728 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1464.356413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.356413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.991370 (E_RNA) where: Base-Base interactions energy: -1048.476 where: short stacking energy: -430.752 Base-Backbone interact. energy: -4.541 local terms energy: -419.974103 where: bonds (distance) C4'-P energy: -87.928 bonds (distance) P-C4' energy: -95.972 flat angles C4'-P-C4' energy: -88.004 flat angles P-C4'-P energy: -59.037 tors. eta vs tors. theta energy: -89.033 Dist. restrs. and SS energy: 8.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2252.018439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.018439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.481297 (E_RNA) where: Base-Base interactions energy: -1642.587 where: short stacking energy: -682.916 Base-Backbone interact. energy: -0.463 local terms energy: -610.430484 where: bonds (distance) C4'-P energy: -117.099 bonds (distance) P-C4' energy: -96.707 flat angles C4'-P-C4' energy: -128.196 flat angles P-C4'-P energy: -93.031 tors. eta vs tors. theta energy: -175.396 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2114.556614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.556614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.494880 (E_RNA) where: Base-Base interactions energy: -1523.661 where: short stacking energy: -627.253 Base-Backbone interact. energy: -1.000 local terms energy: -591.834270 where: bonds (distance) C4'-P energy: -108.592 bonds (distance) P-C4' energy: -104.604 flat angles C4'-P-C4' energy: -130.551 flat angles P-C4'-P energy: -87.530 tors. eta vs tors. theta energy: -160.557 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: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2105.845268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.845268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.077441 (E_RNA) where: Base-Base interactions energy: -1526.454 where: short stacking energy: -624.852 Base-Backbone interact. energy: -2.523 local terms energy: -578.099836 where: bonds (distance) C4'-P energy: -99.488 bonds (distance) P-C4' energy: -105.546 flat angles C4'-P-C4' energy: -120.654 flat angles P-C4'-P energy: -84.769 tors. eta vs tors. theta energy: -167.642 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1984.652095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.652095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.973895 (E_RNA) where: Base-Base interactions energy: -1443.896 where: short stacking energy: -581.319 Base-Backbone interact. energy: -2.838 local terms energy: -541.240034 where: bonds (distance) C4'-P energy: -107.918 bonds (distance) P-C4' energy: -88.794 flat angles C4'-P-C4' energy: -123.516 flat angles P-C4'-P energy: -77.155 tors. eta vs tors. theta energy: -143.857 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: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1939.431075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.431075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.055685 (E_RNA) where: Base-Base interactions energy: -1383.823 where: short stacking energy: -582.965 Base-Backbone interact. energy: -2.438 local terms energy: -558.795071 where: bonds (distance) C4'-P energy: -106.257 bonds (distance) P-C4' energy: -96.265 flat angles C4'-P-C4' energy: -119.098 flat angles P-C4'-P energy: -72.455 tors. eta vs tors. theta energy: -164.721 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1963.226953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.226953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.474561 (E_RNA) where: Base-Base interactions energy: -1429.562 where: short stacking energy: -592.000 Base-Backbone interact. energy: -1.460 local terms energy: -536.453274 where: bonds (distance) C4'-P energy: -95.035 bonds (distance) P-C4' energy: -104.211 flat angles C4'-P-C4' energy: -109.492 flat angles P-C4'-P energy: -75.762 tors. eta vs tors. theta energy: -151.953 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1890.679808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.679808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.815499 (E_RNA) where: Base-Base interactions energy: -1383.241 where: short stacking energy: -556.652 Base-Backbone interact. energy: -3.256 local terms energy: -513.317678 where: bonds (distance) C4'-P energy: -77.568 bonds (distance) P-C4' energy: -101.481 flat angles C4'-P-C4' energy: -107.153 flat angles P-C4'-P energy: -78.354 tors. eta vs tors. theta energy: -148.762 Dist. restrs. and SS energy: 9.136 (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: 377 Temperature: 1.250000 Total energy: -1666.746335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.746335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.285265 (E_RNA) where: Base-Base interactions energy: -1228.682 where: short stacking energy: -516.532 Base-Backbone interact. energy: 3.371 local terms energy: -449.974249 where: bonds (distance) C4'-P energy: -81.400 bonds (distance) P-C4' energy: -82.783 flat angles C4'-P-C4' energy: -110.146 flat angles P-C4'-P energy: -58.681 tors. eta vs tors. theta energy: -116.965 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1550.677921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.677921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.475245 (E_RNA) where: Base-Base interactions energy: -1093.650 where: short stacking energy: -447.467 Base-Backbone interact. energy: -1.278 local terms energy: -463.547455 where: bonds (distance) C4'-P energy: -89.281 bonds (distance) P-C4' energy: -90.242 flat angles C4'-P-C4' energy: -102.054 flat angles P-C4'-P energy: -69.925 tors. eta vs tors. theta energy: -112.045 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1434.112588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.112588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.339449 (E_RNA) where: Base-Base interactions energy: -1051.805 where: short stacking energy: -444.282 Base-Backbone interact. energy: -1.157 local terms energy: -394.377480 where: bonds (distance) C4'-P energy: -60.127 bonds (distance) P-C4' energy: -85.461 flat angles C4'-P-C4' energy: -113.875 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -89.498 Dist. restrs. and SS energy: 13.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2256.917673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.917673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.404121 (E_RNA) where: Base-Base interactions energy: -1603.207 where: short stacking energy: -696.015 Base-Backbone interact. energy: -2.270 local terms energy: -652.926747 where: bonds (distance) C4'-P energy: -124.274 bonds (distance) P-C4' energy: -120.699 flat angles C4'-P-C4' energy: -128.855 flat angles P-C4'-P energy: -89.518 tors. eta vs tors. theta energy: -189.581 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2099.889510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.889510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.562719 (E_RNA) where: Base-Base interactions energy: -1509.373 where: short stacking energy: -634.659 Base-Backbone interact. energy: -1.515 local terms energy: -589.674051 where: bonds (distance) C4'-P energy: -103.478 bonds (distance) P-C4' energy: -124.767 flat angles C4'-P-C4' energy: -117.849 flat angles P-C4'-P energy: -78.039 tors. eta vs tors. theta energy: -165.541 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2093.053371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.053371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.865217 (E_RNA) where: Base-Base interactions energy: -1505.364 where: short stacking energy: -618.032 Base-Backbone interact. energy: -2.151 local terms energy: -587.350551 where: bonds (distance) C4'-P energy: -107.182 bonds (distance) P-C4' energy: -107.642 flat angles C4'-P-C4' energy: -128.226 flat angles P-C4'-P energy: -83.881 tors. eta vs tors. theta energy: -160.419 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: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2010.329777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.329777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.132462 (E_RNA) where: Base-Base interactions energy: -1462.985 where: short stacking energy: -589.977 Base-Backbone interact. energy: -2.323 local terms energy: -549.824203 where: bonds (distance) C4'-P energy: -107.275 bonds (distance) P-C4' energy: -77.691 flat angles C4'-P-C4' energy: -123.667 flat angles P-C4'-P energy: -76.480 tors. eta vs tors. theta energy: -164.711 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1965.652017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.652017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.390803 (E_RNA) where: Base-Base interactions energy: -1448.285 where: short stacking energy: -604.003 Base-Backbone interact. energy: -1.077 local terms energy: -519.028048 where: bonds (distance) C4'-P energy: -93.789 bonds (distance) P-C4' energy: -94.700 flat angles C4'-P-C4' energy: -106.776 flat angles P-C4'-P energy: -72.082 tors. eta vs tors. theta energy: -151.682 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: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1904.776690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.776690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.719637 (E_RNA) where: Base-Base interactions energy: -1353.067 where: short stacking energy: -562.296 Base-Backbone interact. energy: -1.748 local terms energy: -554.905228 where: bonds (distance) C4'-P energy: -104.239 bonds (distance) P-C4' energy: -99.480 flat angles C4'-P-C4' energy: -121.553 flat angles P-C4'-P energy: -77.862 tors. eta vs tors. theta energy: -151.772 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1838.712450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.712450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.025400 (E_RNA) where: Base-Base interactions energy: -1336.767 where: short stacking energy: -534.056 Base-Backbone interact. energy: -2.047 local terms energy: -507.211511 where: bonds (distance) C4'-P energy: -95.058 bonds (distance) P-C4' energy: -94.354 flat angles C4'-P-C4' energy: -106.636 flat angles P-C4'-P energy: -64.904 tors. eta vs tors. theta energy: -146.260 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1707.972658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.972658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.678717 (E_RNA) where: Base-Base interactions energy: -1241.284 where: short stacking energy: -518.193 Base-Backbone interact. energy: -1.228 local terms energy: -475.166666 where: bonds (distance) C4'-P energy: -97.923 bonds (distance) P-C4' energy: -88.231 flat angles C4'-P-C4' energy: -106.545 flat angles P-C4'-P energy: -53.255 tors. eta vs tors. theta energy: -129.213 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: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1577.125617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.125617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.114805 (E_RNA) where: Base-Base interactions energy: -1130.880 where: short stacking energy: -476.391 Base-Backbone interact. energy: -0.810 local terms energy: -449.424356 where: bonds (distance) C4'-P energy: -86.211 bonds (distance) P-C4' energy: -84.094 flat angles C4'-P-C4' energy: -97.845 flat angles P-C4'-P energy: -63.320 tors. eta vs tors. theta energy: -117.954 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1492.304878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.304878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.373935 (E_RNA) where: Base-Base interactions energy: -1077.959 where: short stacking energy: -468.065 Base-Backbone interact. energy: 4.407 local terms energy: -435.821436 where: bonds (distance) C4'-P energy: -85.842 bonds (distance) P-C4' energy: -94.485 flat angles C4'-P-C4' energy: -102.905 flat angles P-C4'-P energy: -56.104 tors. eta vs tors. theta energy: -96.485 Dist. restrs. and SS energy: 17.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2244.609179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.609179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.140435 (E_RNA) where: Base-Base interactions energy: -1625.219 where: short stacking energy: -695.433 Base-Backbone interact. energy: -1.365 local terms energy: -620.556216 where: bonds (distance) C4'-P energy: -111.133 bonds (distance) P-C4' energy: -118.242 flat angles C4'-P-C4' energy: -133.103 flat angles P-C4'-P energy: -76.919 tors. eta vs tors. theta energy: -181.159 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: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2104.649870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.649870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.875966 (E_RNA) where: Base-Base interactions energy: -1502.712 where: short stacking energy: -621.717 Base-Backbone interact. energy: -2.576 local terms energy: -600.587532 where: bonds (distance) C4'-P energy: -110.658 bonds (distance) P-C4' energy: -109.468 flat angles C4'-P-C4' energy: -129.388 flat angles P-C4'-P energy: -87.097 tors. eta vs tors. theta energy: -163.977 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2092.562826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.562826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.106778 (E_RNA) where: Base-Base interactions energy: -1532.333 where: short stacking energy: -611.506 Base-Backbone interact. energy: 6.976 local terms energy: -568.750036 where: bonds (distance) C4'-P energy: -104.135 bonds (distance) P-C4' energy: -93.881 flat angles C4'-P-C4' energy: -124.549 flat angles P-C4'-P energy: -91.957 tors. eta vs tors. theta energy: -154.228 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1994.956597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.956597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.464441 (E_RNA) where: Base-Base interactions energy: -1445.700 where: short stacking energy: -582.697 Base-Backbone interact. energy: -3.328 local terms energy: -551.435799 where: bonds (distance) C4'-P energy: -91.878 bonds (distance) P-C4' energy: -99.288 flat angles C4'-P-C4' energy: -127.406 flat angles P-C4'-P energy: -71.026 tors. eta vs tors. theta energy: -161.839 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: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1991.145446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.145446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.610644 (E_RNA) where: Base-Base interactions energy: -1419.841 where: short stacking energy: -607.081 Base-Backbone interact. energy: 2.416 local terms energy: -575.185450 where: bonds (distance) C4'-P energy: -96.856 bonds (distance) P-C4' energy: -117.645 flat angles C4'-P-C4' energy: -111.934 flat angles P-C4'-P energy: -82.504 tors. eta vs tors. theta energy: -166.246 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: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1889.383957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.383957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.358390 (E_RNA) where: Base-Base interactions energy: -1362.421 where: short stacking energy: -555.550 Base-Backbone interact. energy: -4.235 local terms energy: -528.701951 where: bonds (distance) C4'-P energy: -102.786 bonds (distance) P-C4' energy: -96.561 flat angles C4'-P-C4' energy: -115.352 flat angles P-C4'-P energy: -72.568 tors. eta vs tors. theta energy: -141.435 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1851.717462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.717462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.107473 (E_RNA) where: Base-Base interactions energy: -1356.208 where: short stacking energy: -542.744 Base-Backbone interact. energy: -1.522 local terms energy: -504.377289 where: bonds (distance) C4'-P energy: -101.402 bonds (distance) P-C4' energy: -93.579 flat angles C4'-P-C4' energy: -113.122 flat angles P-C4'-P energy: -63.065 tors. eta vs tors. theta energy: -133.208 Dist. restrs. and SS energy: 10.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1677.029157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.029157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.055754 (E_RNA) where: Base-Base interactions energy: -1206.732 where: short stacking energy: -493.720 Base-Backbone interact. energy: -2.293 local terms energy: -474.030947 where: bonds (distance) C4'-P energy: -98.118 bonds (distance) P-C4' energy: -86.180 flat angles C4'-P-C4' energy: -87.518 flat angles P-C4'-P energy: -71.341 tors. eta vs tors. theta energy: -130.875 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: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1575.942598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.942598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.217399 (E_RNA) where: Base-Base interactions energy: -1113.806 where: short stacking energy: -460.227 Base-Backbone interact. energy: -0.280 local terms energy: -467.131118 where: bonds (distance) C4'-P energy: -101.861 bonds (distance) P-C4' energy: -87.446 flat angles C4'-P-C4' energy: -106.451 flat angles P-C4'-P energy: -64.733 tors. eta vs tors. theta energy: -106.641 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1467.890732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.890732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.885599 (E_RNA) where: Base-Base interactions energy: -1053.569 where: short stacking energy: -435.384 Base-Backbone interact. energy: 1.304 local terms energy: -428.620648 where: bonds (distance) C4'-P energy: -78.780 bonds (distance) P-C4' energy: -98.545 flat angles C4'-P-C4' energy: -99.770 flat angles P-C4'-P energy: -55.738 tors. eta vs tors. theta energy: -95.787 Dist. restrs. and SS energy: 12.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2235.124479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.124479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.582944 (E_RNA) where: Base-Base interactions energy: -1625.574 where: short stacking energy: -685.434 Base-Backbone interact. energy: -0.411 local terms energy: -612.597581 where: bonds (distance) C4'-P energy: -97.633 bonds (distance) P-C4' energy: -118.355 flat angles C4'-P-C4' energy: -127.237 flat angles P-C4'-P energy: -88.124 tors. eta vs tors. theta energy: -181.249 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2103.581613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.581613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.653660 (E_RNA) where: Base-Base interactions energy: -1518.497 where: short stacking energy: -635.572 Base-Backbone interact. energy: -1.271 local terms energy: -585.886009 where: bonds (distance) C4'-P energy: -106.297 bonds (distance) P-C4' energy: -111.694 flat angles C4'-P-C4' energy: -115.895 flat angles P-C4'-P energy: -76.831 tors. eta vs tors. theta energy: -175.169 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2106.111958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.111958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.616936 (E_RNA) where: Base-Base interactions energy: -1524.749 where: short stacking energy: -613.827 Base-Backbone interact. energy: 4.557 local terms energy: -588.425041 where: bonds (distance) C4'-P energy: -111.449 bonds (distance) P-C4' energy: -103.671 flat angles C4'-P-C4' energy: -122.759 flat angles P-C4'-P energy: -93.404 tors. eta vs tors. theta energy: -157.142 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2003.654363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.654363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.965153 (E_RNA) where: Base-Base interactions energy: -1460.322 where: short stacking energy: -607.773 Base-Backbone interact. energy: -2.200 local terms energy: -549.443171 where: bonds (distance) C4'-P energy: -101.828 bonds (distance) P-C4' energy: -114.979 flat angles C4'-P-C4' energy: -121.037 flat angles P-C4'-P energy: -64.092 tors. eta vs tors. theta energy: -147.507 Dist. restrs. and SS energy: 8.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1933.480407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.480407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.452312 (E_RNA) where: Base-Base interactions energy: -1369.302 where: short stacking energy: -572.764 Base-Backbone interact. energy: -3.376 local terms energy: -567.774049 where: bonds (distance) C4'-P energy: -114.604 bonds (distance) P-C4' energy: -102.762 flat angles C4'-P-C4' energy: -119.567 flat angles P-C4'-P energy: -83.559 tors. eta vs tors. theta energy: -147.281 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1920.514180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.514180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.831889 (E_RNA) where: Base-Base interactions energy: -1369.202 where: short stacking energy: -574.864 Base-Backbone interact. energy: -1.684 local terms energy: -552.945875 where: bonds (distance) C4'-P energy: -93.663 bonds (distance) P-C4' energy: -106.730 flat angles C4'-P-C4' energy: -116.123 flat angles P-C4'-P energy: -86.662 tors. eta vs tors. theta energy: -149.768 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1845.445024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.445024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.766259 (E_RNA) where: Base-Base interactions energy: -1334.260 where: short stacking energy: -538.900 Base-Backbone interact. energy: -3.514 local terms energy: -517.992320 where: bonds (distance) C4'-P energy: -95.588 bonds (distance) P-C4' energy: -95.845 flat angles C4'-P-C4' energy: -112.562 flat angles P-C4'-P energy: -75.574 tors. eta vs tors. theta energy: -138.423 Dist. restrs. and SS energy: 10.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1644.197830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.197830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.428179 (E_RNA) where: Base-Base interactions energy: -1216.743 where: short stacking energy: -513.439 Base-Backbone interact. energy: 0.036 local terms energy: -433.720801 where: bonds (distance) C4'-P energy: -80.353 bonds (distance) P-C4' energy: -79.071 flat angles C4'-P-C4' energy: -101.841 flat angles P-C4'-P energy: -55.095 tors. eta vs tors. theta energy: -117.362 Dist. restrs. and SS energy: 6.230 (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: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1524.875392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.875392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.833400 (E_RNA) where: Base-Base interactions energy: -1111.965 where: short stacking energy: -430.690 Base-Backbone interact. energy: -1.271 local terms energy: -424.598028 where: bonds (distance) C4'-P energy: -89.836 bonds (distance) P-C4' energy: -84.108 flat angles C4'-P-C4' energy: -104.833 flat angles P-C4'-P energy: -60.407 tors. eta vs tors. theta energy: -85.415 Dist. restrs. and SS energy: 12.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1510.126381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.126381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.593499 (E_RNA) where: Base-Base interactions energy: -1086.611 where: short stacking energy: -467.501 Base-Backbone interact. energy: -1.035 local terms energy: -427.947299 where: bonds (distance) C4'-P energy: -78.003 bonds (distance) P-C4' energy: -73.289 flat angles C4'-P-C4' energy: -88.068 flat angles P-C4'-P energy: -68.474 tors. eta vs tors. theta energy: -120.114 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2234.270822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.270822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.702843 (E_RNA) where: Base-Base interactions energy: -1607.530 where: short stacking energy: -693.638 Base-Backbone interact. energy: -2.865 local terms energy: -625.307438 where: bonds (distance) C4'-P energy: -115.679 bonds (distance) P-C4' energy: -108.225 flat angles C4'-P-C4' energy: -140.499 flat angles P-C4'-P energy: -80.102 tors. eta vs tors. theta energy: -180.802 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2155.961999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.961999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.270321 (E_RNA) where: Base-Base interactions energy: -1553.715 where: short stacking energy: -658.291 Base-Backbone interact. energy: -0.551 local terms energy: -604.004285 where: bonds (distance) C4'-P energy: -106.160 bonds (distance) P-C4' energy: -119.955 flat angles C4'-P-C4' energy: -126.143 flat angles P-C4'-P energy: -82.492 tors. eta vs tors. theta energy: -169.255 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2085.372794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.372794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.077807 (E_RNA) where: Base-Base interactions energy: -1513.948 where: short stacking energy: -609.691 Base-Backbone interact. energy: -0.811 local terms energy: -572.318300 where: bonds (distance) C4'-P energy: -96.347 bonds (distance) P-C4' energy: -111.117 flat angles C4'-P-C4' energy: -128.344 flat angles P-C4'-P energy: -73.232 tors. eta vs tors. theta energy: -163.278 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: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2021.765603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.765603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.078352 (E_RNA) where: Base-Base interactions energy: -1462.256 where: short stacking energy: -598.421 Base-Backbone interact. energy: -1.013 local terms energy: -561.808968 where: bonds (distance) C4'-P energy: -93.602 bonds (distance) P-C4' energy: -101.268 flat angles C4'-P-C4' energy: -125.873 flat angles P-C4'-P energy: -77.109 tors. eta vs tors. theta energy: -163.957 Dist. restrs. and SS energy: 3.313 (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: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1967.572398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.572398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.298637 (E_RNA) where: Base-Base interactions energy: -1427.659 where: short stacking energy: -586.948 Base-Backbone interact. energy: -3.696 local terms energy: -541.943848 where: bonds (distance) C4'-P energy: -87.997 bonds (distance) P-C4' energy: -99.782 flat angles C4'-P-C4' energy: -118.620 flat angles P-C4'-P energy: -77.638 tors. eta vs tors. theta energy: -157.907 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: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1944.314527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.314527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.312364 (E_RNA) where: Base-Base interactions energy: -1423.370 where: short stacking energy: -586.114 Base-Backbone interact. energy: 3.387 local terms energy: -525.329883 where: bonds (distance) C4'-P energy: -97.525 bonds (distance) P-C4' energy: -90.997 flat angles C4'-P-C4' energy: -125.887 flat angles P-C4'-P energy: -71.604 tors. eta vs tors. theta energy: -139.318 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: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1859.254627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.254627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.235460 (E_RNA) where: Base-Base interactions energy: -1345.969 where: short stacking energy: -548.405 Base-Backbone interact. energy: -3.626 local terms energy: -523.640262 where: bonds (distance) C4'-P energy: -88.911 bonds (distance) P-C4' energy: -110.741 flat angles C4'-P-C4' energy: -109.945 flat angles P-C4'-P energy: -76.469 tors. eta vs tors. theta energy: -137.575 Dist. restrs. and SS energy: 13.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1702.324581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.324581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.416849 (E_RNA) where: Base-Base interactions energy: -1219.028 where: short stacking energy: -511.691 Base-Backbone interact. energy: -2.783 local terms energy: -487.606221 where: bonds (distance) C4'-P energy: -94.241 bonds (distance) P-C4' energy: -90.773 flat angles C4'-P-C4' energy: -103.666 flat angles P-C4'-P energy: -74.419 tors. eta vs tors. theta energy: -124.507 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1622.371676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.371676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.209048 (E_RNA) where: Base-Base interactions energy: -1209.132 where: short stacking energy: -495.314 Base-Backbone interact. energy: 0.441 local terms energy: -422.517656 where: bonds (distance) C4'-P energy: -90.817 bonds (distance) P-C4' energy: -78.797 flat angles C4'-P-C4' energy: -89.325 flat angles P-C4'-P energy: -50.503 tors. eta vs tors. theta energy: -113.075 Dist. restrs. and SS energy: 8.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1535.682458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.682458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.491685 (E_RNA) where: Base-Base interactions energy: -1107.770 where: short stacking energy: -474.025 Base-Backbone interact. energy: -1.280 local terms energy: -431.441496 where: bonds (distance) C4'-P energy: -69.190 bonds (distance) P-C4' energy: -81.765 flat angles C4'-P-C4' energy: -89.628 flat angles P-C4'-P energy: -65.011 tors. eta vs tors. theta energy: -125.847 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2236.223001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.223001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.897256 (E_RNA) where: Base-Base interactions energy: -1603.074 where: short stacking energy: -680.271 Base-Backbone interact. energy: -0.156 local terms energy: -635.667817 where: bonds (distance) C4'-P energy: -106.543 bonds (distance) P-C4' energy: -110.295 flat angles C4'-P-C4' energy: -132.861 flat angles P-C4'-P energy: -92.560 tors. eta vs tors. theta energy: -193.409 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2159.220042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.220042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.695383 (E_RNA) where: Base-Base interactions energy: -1566.967 where: short stacking energy: -623.771 Base-Backbone interact. energy: 0.291 local terms energy: -594.019294 where: bonds (distance) C4'-P energy: -117.805 bonds (distance) P-C4' energy: -100.233 flat angles C4'-P-C4' energy: -129.867 flat angles P-C4'-P energy: -84.324 tors. eta vs tors. theta energy: -161.789 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2079.644231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.644231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.712281 (E_RNA) where: Base-Base interactions energy: -1500.909 where: short stacking energy: -622.815 Base-Backbone interact. energy: -1.445 local terms energy: -579.358948 where: bonds (distance) C4'-P energy: -103.030 bonds (distance) P-C4' energy: -104.861 flat angles C4'-P-C4' energy: -122.082 flat angles P-C4'-P energy: -91.765 tors. eta vs tors. theta energy: -157.621 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2035.004445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.004445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.024846 (E_RNA) where: Base-Base interactions energy: -1457.939 where: short stacking energy: -597.689 Base-Backbone interact. energy: -5.014 local terms energy: -576.071890 where: bonds (distance) C4'-P energy: -90.666 bonds (distance) P-C4' energy: -110.256 flat angles C4'-P-C4' energy: -128.641 flat angles P-C4'-P energy: -74.752 tors. eta vs tors. theta energy: -171.758 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1962.124232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.124232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.531209 (E_RNA) where: Base-Base interactions energy: -1438.283 where: short stacking energy: -593.961 Base-Backbone interact. energy: -2.445 local terms energy: -528.803517 where: bonds (distance) C4'-P energy: -86.874 bonds (distance) P-C4' energy: -104.106 flat angles C4'-P-C4' energy: -124.570 flat angles P-C4'-P energy: -57.175 tors. eta vs tors. theta energy: -156.078 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1906.142068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.142068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.272977 (E_RNA) where: Base-Base interactions energy: -1395.623 where: short stacking energy: -569.751 Base-Backbone interact. energy: -2.365 local terms energy: -511.284755 where: bonds (distance) C4'-P energy: -81.339 bonds (distance) P-C4' energy: -86.570 flat angles C4'-P-C4' energy: -107.401 flat angles P-C4'-P energy: -75.990 tors. eta vs tors. theta energy: -159.984 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: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1856.383868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.383868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.053287 (E_RNA) where: Base-Base interactions energy: -1347.120 where: short stacking energy: -552.751 Base-Backbone interact. energy: -4.264 local terms energy: -513.669508 where: bonds (distance) C4'-P energy: -87.023 bonds (distance) P-C4' energy: -96.262 flat angles C4'-P-C4' energy: -113.300 flat angles P-C4'-P energy: -76.474 tors. eta vs tors. theta energy: -140.611 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: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1691.355552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.355552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.507068 (E_RNA) where: Base-Base interactions energy: -1218.465 where: short stacking energy: -510.462 Base-Backbone interact. energy: 0.415 local terms energy: -481.456381 where: bonds (distance) C4'-P energy: -92.771 bonds (distance) P-C4' energy: -84.917 flat angles C4'-P-C4' energy: -105.337 flat angles P-C4'-P energy: -68.482 tors. eta vs tors. theta energy: -129.950 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: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1618.733263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.733263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.235149 (E_RNA) where: Base-Base interactions energy: -1196.766 where: short stacking energy: -475.562 Base-Backbone interact. energy: -0.065 local terms energy: -434.404318 where: bonds (distance) C4'-P energy: -69.453 bonds (distance) P-C4' energy: -91.641 flat angles C4'-P-C4' energy: -91.711 flat angles P-C4'-P energy: -70.153 tors. eta vs tors. theta energy: -111.445 Dist. restrs. and SS energy: 12.502 (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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1505.519264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.519264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.910369 (E_RNA) where: Base-Base interactions energy: -1081.846 where: short stacking energy: -439.766 Base-Backbone interact. energy: -2.721 local terms energy: -429.343883 where: bonds (distance) C4'-P energy: -79.589 bonds (distance) P-C4' energy: -96.721 flat angles C4'-P-C4' energy: -90.737 flat angles P-C4'-P energy: -54.460 tors. eta vs tors. theta energy: -107.836 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2251.915507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.915507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.612608 (E_RNA) where: Base-Base interactions energy: -1607.182 where: short stacking energy: -656.304 Base-Backbone interact. energy: -2.029 local terms energy: -644.401743 where: bonds (distance) C4'-P energy: -113.238 bonds (distance) P-C4' energy: -123.326 flat angles C4'-P-C4' energy: -124.048 flat angles P-C4'-P energy: -90.915 tors. eta vs tors. theta energy: -192.875 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: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2186.051167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.051167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.171833 (E_RNA) where: Base-Base interactions energy: -1582.045 where: short stacking energy: -666.367 Base-Backbone interact. energy: 4.837 local terms energy: -610.963421 where: bonds (distance) C4'-P energy: -106.755 bonds (distance) P-C4' energy: -104.647 flat angles C4'-P-C4' energy: -132.832 flat angles P-C4'-P energy: -94.144 tors. eta vs tors. theta energy: -172.586 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2069.320083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.320083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.588068 (E_RNA) where: Base-Base interactions energy: -1508.504 where: short stacking energy: -605.434 Base-Backbone interact. energy: -3.314 local terms energy: -559.769900 where: bonds (distance) C4'-P energy: -108.071 bonds (distance) P-C4' energy: -87.673 flat angles C4'-P-C4' energy: -124.317 flat angles P-C4'-P energy: -81.344 tors. eta vs tors. theta energy: -158.365 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2018.839068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.839068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.215859 (E_RNA) where: Base-Base interactions energy: -1443.613 where: short stacking energy: -603.048 Base-Backbone interact. energy: -2.325 local terms energy: -577.277222 where: bonds (distance) C4'-P energy: -111.184 bonds (distance) P-C4' energy: -97.669 flat angles C4'-P-C4' energy: -122.058 flat angles P-C4'-P energy: -80.376 tors. eta vs tors. theta energy: -165.990 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1973.833612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.833612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.352477 (E_RNA) where: Base-Base interactions energy: -1424.121 where: short stacking energy: -580.812 Base-Backbone interact. energy: -1.875 local terms energy: -553.357129 where: bonds (distance) C4'-P energy: -84.221 bonds (distance) P-C4' energy: -109.862 flat angles C4'-P-C4' energy: -120.944 flat angles P-C4'-P energy: -79.602 tors. eta vs tors. theta energy: -158.729 Dist. restrs. and SS energy: 5.519 (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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1926.708520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.708520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.059836 (E_RNA) where: Base-Base interactions energy: -1400.153 where: short stacking energy: -591.094 Base-Backbone interact. energy: -1.755 local terms energy: -526.152257 where: bonds (distance) C4'-P energy: -87.073 bonds (distance) P-C4' energy: -98.684 flat angles C4'-P-C4' energy: -118.610 flat angles P-C4'-P energy: -77.471 tors. eta vs tors. theta energy: -144.314 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1879.230283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.230283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.103452 (E_RNA) where: Base-Base interactions energy: -1346.659 where: short stacking energy: -552.401 Base-Backbone interact. energy: -4.587 local terms energy: -534.857297 where: bonds (distance) C4'-P energy: -98.149 bonds (distance) P-C4' energy: -103.310 flat angles C4'-P-C4' energy: -110.453 flat angles P-C4'-P energy: -78.850 tors. eta vs tors. theta energy: -144.095 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1694.662524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.662524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.053464 (E_RNA) where: Base-Base interactions energy: -1209.860 where: short stacking energy: -512.848 Base-Backbone interact. energy: -3.583 local terms energy: -487.611100 where: bonds (distance) C4'-P energy: -69.385 bonds (distance) P-C4' energy: -92.259 flat angles C4'-P-C4' energy: -115.565 flat angles P-C4'-P energy: -71.959 tors. eta vs tors. theta energy: -138.443 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1592.500641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.500641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.187689 (E_RNA) where: Base-Base interactions energy: -1155.644 where: short stacking energy: -455.077 Base-Backbone interact. energy: -0.063 local terms energy: -448.480314 where: bonds (distance) C4'-P energy: -80.727 bonds (distance) P-C4' energy: -95.960 flat angles C4'-P-C4' energy: -89.698 flat angles P-C4'-P energy: -61.532 tors. eta vs tors. theta energy: -120.563 Dist. restrs. and SS energy: 11.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1499.253793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.253793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.587667 (E_RNA) where: Base-Base interactions energy: -1063.131 where: short stacking energy: -454.641 Base-Backbone interact. energy: -0.548 local terms energy: -442.908768 where: bonds (distance) C4'-P energy: -77.938 bonds (distance) P-C4' energy: -95.324 flat angles C4'-P-C4' energy: -108.259 flat angles P-C4'-P energy: -59.742 tors. eta vs tors. theta energy: -101.646 Dist. restrs. and SS energy: 7.334 (S_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: 384 Temperature: 0.900000 Total energy: -2260.450986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.450986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.665748 (E_RNA) where: Base-Base interactions energy: -1638.187 where: short stacking energy: -695.815 Base-Backbone interact. energy: 0.244 local terms energy: -626.722532 where: bonds (distance) C4'-P energy: -119.460 bonds (distance) P-C4' energy: -100.781 flat angles C4'-P-C4' energy: -127.161 flat angles P-C4'-P energy: -86.125 tors. eta vs tors. theta energy: -193.196 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2160.480259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.480259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.145478 (E_RNA) where: Base-Base interactions energy: -1560.631 where: short stacking energy: -636.741 Base-Backbone interact. energy: -0.874 local terms energy: -600.640245 where: bonds (distance) C4'-P energy: -119.388 bonds (distance) P-C4' energy: -103.127 flat angles C4'-P-C4' energy: -124.552 flat angles P-C4'-P energy: -80.682 tors. eta vs tors. theta energy: -172.891 Dist. restrs. and SS energy: 1.665 (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: 384 Temperature: 1.000000 Total energy: -2085.654363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.654363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.942795 (E_RNA) where: Base-Base interactions energy: -1500.477 where: short stacking energy: -606.256 Base-Backbone interact. energy: -1.043 local terms energy: -586.422294 where: bonds (distance) C4'-P energy: -104.015 bonds (distance) P-C4' energy: -120.269 flat angles C4'-P-C4' energy: -119.710 flat angles P-C4'-P energy: -75.632 tors. eta vs tors. theta energy: -166.795 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2010.051033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.051033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.490435 (E_RNA) where: Base-Base interactions energy: -1457.053 where: short stacking energy: -617.329 Base-Backbone interact. energy: -2.708 local terms energy: -554.729202 where: bonds (distance) C4'-P energy: -87.283 bonds (distance) P-C4' energy: -97.186 flat angles C4'-P-C4' energy: -124.875 flat angles P-C4'-P energy: -80.978 tors. eta vs tors. theta energy: -164.407 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2013.970594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.970594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.191144 (E_RNA) where: Base-Base interactions energy: -1449.506 where: short stacking energy: -625.390 Base-Backbone interact. energy: -1.266 local terms energy: -567.419147 where: bonds (distance) C4'-P energy: -86.913 bonds (distance) P-C4' energy: -105.811 flat angles C4'-P-C4' energy: -119.672 flat angles P-C4'-P energy: -84.195 tors. eta vs tors. theta energy: -170.829 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1945.685919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.685919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.064139 (E_RNA) where: Base-Base interactions energy: -1410.160 where: short stacking energy: -585.647 Base-Backbone interact. energy: 3.790 local terms energy: -543.693653 where: bonds (distance) C4'-P energy: -98.527 bonds (distance) P-C4' energy: -97.996 flat angles C4'-P-C4' energy: -110.610 flat angles P-C4'-P energy: -74.035 tors. eta vs tors. theta energy: -162.526 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1892.409600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.409600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.561417 (E_RNA) where: Base-Base interactions energy: -1371.259 where: short stacking energy: -558.128 Base-Backbone interact. energy: 0.576 local terms energy: -529.878909 where: bonds (distance) C4'-P energy: -94.098 bonds (distance) P-C4' energy: -99.840 flat angles C4'-P-C4' energy: -116.111 flat angles P-C4'-P energy: -75.672 tors. eta vs tors. theta energy: -144.158 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: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1670.911128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.911128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.169098 (E_RNA) where: Base-Base interactions energy: -1216.248 where: short stacking energy: -482.488 Base-Backbone interact. energy: 0.425 local terms energy: -463.345405 where: bonds (distance) C4'-P energy: -71.157 bonds (distance) P-C4' energy: -112.435 flat angles C4'-P-C4' energy: -92.806 flat angles P-C4'-P energy: -49.446 tors. eta vs tors. theta energy: -137.502 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1582.152658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.152658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.108565 (E_RNA) where: Base-Base interactions energy: -1172.998 where: short stacking energy: -481.684 Base-Backbone interact. energy: 5.456 local terms energy: -425.566303 where: bonds (distance) C4'-P energy: -71.688 bonds (distance) P-C4' energy: -80.648 flat angles C4'-P-C4' energy: -101.257 flat angles P-C4'-P energy: -52.103 tors. eta vs tors. theta energy: -119.870 Dist. restrs. and SS energy: 10.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1483.389802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.389802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.963646 (E_RNA) where: Base-Base interactions energy: -1042.399 where: short stacking energy: -429.824 Base-Backbone interact. energy: 0.487 local terms energy: -449.051883 where: bonds (distance) C4'-P energy: -94.390 bonds (distance) P-C4' energy: -93.942 flat angles C4'-P-C4' energy: -89.884 flat angles P-C4'-P energy: -61.472 tors. eta vs tors. theta energy: -109.364 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2231.368533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.368533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.763472 (E_RNA) where: Base-Base interactions energy: -1585.981 where: short stacking energy: -662.180 Base-Backbone interact. energy: -1.471 local terms energy: -645.311642 where: bonds (distance) C4'-P energy: -112.924 bonds (distance) P-C4' energy: -117.479 flat angles C4'-P-C4' energy: -133.990 flat angles P-C4'-P energy: -93.228 tors. eta vs tors. theta energy: -187.690 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2153.125145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.125145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.027865 (E_RNA) where: Base-Base interactions energy: -1571.489 where: short stacking energy: -648.217 Base-Backbone interact. energy: -2.368 local terms energy: -582.170627 where: bonds (distance) C4'-P energy: -97.825 bonds (distance) P-C4' energy: -99.229 flat angles C4'-P-C4' energy: -133.761 flat angles P-C4'-P energy: -80.522 tors. eta vs tors. theta energy: -170.834 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2069.575547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.575547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.274416 (E_RNA) where: Base-Base interactions energy: -1487.817 where: short stacking energy: -624.284 Base-Backbone interact. energy: -0.080 local terms energy: -583.377395 where: bonds (distance) C4'-P energy: -102.312 bonds (distance) P-C4' energy: -108.899 flat angles C4'-P-C4' energy: -132.115 flat angles P-C4'-P energy: -79.286 tors. eta vs tors. theta energy: -160.765 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2022.876663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.876663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.189145 (E_RNA) where: Base-Base interactions energy: -1437.728 where: short stacking energy: -618.224 Base-Backbone interact. energy: -0.638 local terms energy: -591.823521 where: bonds (distance) C4'-P energy: -113.176 bonds (distance) P-C4' energy: -104.827 flat angles C4'-P-C4' energy: -120.782 flat angles P-C4'-P energy: -79.368 tors. eta vs tors. theta energy: -173.671 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: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2005.672666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.672666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.032664 (E_RNA) where: Base-Base interactions energy: -1413.695 where: short stacking energy: -584.086 Base-Backbone interact. energy: 1.486 local terms energy: -595.824042 where: bonds (distance) C4'-P energy: -102.834 bonds (distance) P-C4' energy: -115.754 flat angles C4'-P-C4' energy: -129.636 flat angles P-C4'-P energy: -88.504 tors. eta vs tors. theta energy: -159.096 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1932.101292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.101292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.182982 (E_RNA) where: Base-Base interactions energy: -1383.923 where: short stacking energy: -571.816 Base-Backbone interact. energy: -2.572 local terms energy: -551.687533 where: bonds (distance) C4'-P energy: -105.901 bonds (distance) P-C4' energy: -102.554 flat angles C4'-P-C4' energy: -124.262 flat angles P-C4'-P energy: -64.316 tors. eta vs tors. theta energy: -154.654 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: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1843.781751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.781751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.154285 (E_RNA) where: Base-Base interactions energy: -1341.141 where: short stacking energy: -552.323 Base-Backbone interact. energy: -1.284 local terms energy: -511.728854 where: bonds (distance) C4'-P energy: -82.456 bonds (distance) P-C4' energy: -95.401 flat angles C4'-P-C4' energy: -114.074 flat angles P-C4'-P energy: -69.682 tors. eta vs tors. theta energy: -150.116 Dist. restrs. and SS energy: 10.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1637.481819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.481819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.878053 (E_RNA) where: Base-Base interactions energy: -1171.170 where: short stacking energy: -484.060 Base-Backbone interact. energy: -1.803 local terms energy: -471.904569 where: bonds (distance) C4'-P energy: -81.805 bonds (distance) P-C4' energy: -95.618 flat angles C4'-P-C4' energy: -111.544 flat angles P-C4'-P energy: -65.761 tors. eta vs tors. theta energy: -117.176 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: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1650.947112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.947112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.464639 (E_RNA) where: Base-Base interactions energy: -1188.145 where: short stacking energy: -487.923 Base-Backbone interact. energy: -0.771 local terms energy: -466.548459 where: bonds (distance) C4'-P energy: -96.263 bonds (distance) P-C4' energy: -89.269 flat angles C4'-P-C4' energy: -97.876 flat angles P-C4'-P energy: -57.417 tors. eta vs tors. theta energy: -125.723 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: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1484.258446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.258446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.839499 (E_RNA) where: Base-Base interactions energy: -1074.482 where: short stacking energy: -444.192 Base-Backbone interact. energy: -1.922 local terms energy: -421.435904 where: bonds (distance) C4'-P energy: -79.658 bonds (distance) P-C4' energy: -95.939 flat angles C4'-P-C4' energy: -98.252 flat angles P-C4'-P energy: -50.889 tors. eta vs tors. theta energy: -96.698 Dist. restrs. and SS energy: 13.581 (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: 386 Temperature: 0.900000 Total energy: -2226.191019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.191019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.497784 (E_RNA) where: Base-Base interactions energy: -1606.864 where: short stacking energy: -666.338 Base-Backbone interact. energy: -0.173 local terms energy: -622.460225 where: bonds (distance) C4'-P energy: -108.221 bonds (distance) P-C4' energy: -114.196 flat angles C4'-P-C4' energy: -131.643 flat angles P-C4'-P energy: -86.254 tors. eta vs tors. theta energy: -182.146 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2169.091169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.091169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.715903 (E_RNA) where: Base-Base interactions energy: -1563.262 where: short stacking energy: -641.043 Base-Backbone interact. energy: 0.185 local terms energy: -607.639111 where: bonds (distance) C4'-P energy: -107.171 bonds (distance) P-C4' energy: -110.802 flat angles C4'-P-C4' energy: -128.999 flat angles P-C4'-P energy: -88.320 tors. eta vs tors. theta energy: -172.348 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2062.944995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.944995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.099227 (E_RNA) where: Base-Base interactions energy: -1495.034 where: short stacking energy: -612.581 Base-Backbone interact. energy: 0.314 local terms energy: -570.378662 where: bonds (distance) C4'-P energy: -86.905 bonds (distance) P-C4' energy: -116.562 flat angles C4'-P-C4' energy: -121.469 flat angles P-C4'-P energy: -83.262 tors. eta vs tors. theta energy: -162.181 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1998.431454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.431454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.302660 (E_RNA) where: Base-Base interactions energy: -1427.152 where: short stacking energy: -590.439 Base-Backbone interact. energy: -1.703 local terms energy: -577.446920 where: bonds (distance) C4'-P energy: -102.968 bonds (distance) P-C4' energy: -104.924 flat angles C4'-P-C4' energy: -117.737 flat angles P-C4'-P energy: -90.658 tors. eta vs tors. theta energy: -161.159 Dist. restrs. and SS energy: 7.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2001.491265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.491265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.949380 (E_RNA) where: Base-Base interactions energy: -1422.866 where: short stacking energy: -608.930 Base-Backbone interact. energy: -2.211 local terms energy: -579.872250 where: bonds (distance) C4'-P energy: -90.800 bonds (distance) P-C4' energy: -108.182 flat angles C4'-P-C4' energy: -124.862 flat angles P-C4'-P energy: -86.129 tors. eta vs tors. theta energy: -169.899 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: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1921.989826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.989826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.587821 (E_RNA) where: Base-Base interactions energy: -1411.749 where: short stacking energy: -561.090 Base-Backbone interact. energy: -2.634 local terms energy: -516.204537 where: bonds (distance) C4'-P energy: -84.950 bonds (distance) P-C4' energy: -88.056 flat angles C4'-P-C4' energy: -121.646 flat angles P-C4'-P energy: -76.161 tors. eta vs tors. theta energy: -145.392 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1866.794931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.794931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.772630 (E_RNA) where: Base-Base interactions energy: -1367.975 where: short stacking energy: -540.424 Base-Backbone interact. energy: -3.122 local terms energy: -504.675773 where: bonds (distance) C4'-P energy: -88.354 bonds (distance) P-C4' energy: -98.727 flat angles C4'-P-C4' energy: -110.336 flat angles P-C4'-P energy: -73.193 tors. eta vs tors. theta energy: -134.065 Dist. restrs. and SS energy: 8.978 (S_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: 386 Temperature: 1.250000 Total energy: -1605.362250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.362250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.059749 (E_RNA) where: Base-Base interactions energy: -1149.296 where: short stacking energy: -474.026 Base-Backbone interact. energy: 1.678 local terms energy: -468.441587 where: bonds (distance) C4'-P energy: -95.427 bonds (distance) P-C4' energy: -96.951 flat angles C4'-P-C4' energy: -106.115 flat angles P-C4'-P energy: -62.142 tors. eta vs tors. theta energy: -107.806 Dist. restrs. and SS energy: 10.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1587.574762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.574762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.250466 (E_RNA) where: Base-Base interactions energy: -1161.477 where: short stacking energy: -475.207 Base-Backbone interact. energy: -2.613 local terms energy: -430.160146 where: bonds (distance) C4'-P energy: -76.445 bonds (distance) P-C4' energy: -99.523 flat angles C4'-P-C4' energy: -94.622 flat angles P-C4'-P energy: -61.981 tors. eta vs tors. theta energy: -97.589 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: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1569.293499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.293499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.976957 (E_RNA) where: Base-Base interactions energy: -1118.865 where: short stacking energy: -464.287 Base-Backbone interact. energy: -1.217 local terms energy: -457.894598 where: bonds (distance) C4'-P energy: -88.523 bonds (distance) P-C4' energy: -98.190 flat angles C4'-P-C4' energy: -92.875 flat angles P-C4'-P energy: -65.307 tors. eta vs tors. theta energy: -112.999 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2199.954932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.954932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.906612 (E_RNA) where: Base-Base interactions energy: -1586.923 where: short stacking energy: -644.057 Base-Backbone interact. energy: -1.271 local terms energy: -615.712455 where: bonds (distance) C4'-P energy: -111.025 bonds (distance) P-C4' energy: -110.213 flat angles C4'-P-C4' energy: -131.056 flat angles P-C4'-P energy: -89.302 tors. eta vs tors. theta energy: -174.116 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: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2179.736710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.736710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.396702 (E_RNA) where: Base-Base interactions energy: -1558.794 where: short stacking energy: -634.935 Base-Backbone interact. energy: -1.185 local terms energy: -621.417808 where: bonds (distance) C4'-P energy: -119.664 bonds (distance) P-C4' energy: -106.816 flat angles C4'-P-C4' energy: -124.943 flat angles P-C4'-P energy: -96.841 tors. eta vs tors. theta energy: -173.154 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: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2065.476020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.476020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.932885 (E_RNA) where: Base-Base interactions energy: -1516.551 where: short stacking energy: -621.658 Base-Backbone interact. energy: 3.776 local terms energy: -555.157467 where: bonds (distance) C4'-P energy: -93.738 bonds (distance) P-C4' energy: -104.709 flat angles C4'-P-C4' energy: -111.822 flat angles P-C4'-P energy: -88.972 tors. eta vs tors. theta energy: -155.916 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2070.978766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.978766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.512092 (E_RNA) where: Base-Base interactions energy: -1490.589 where: short stacking energy: -615.766 Base-Backbone interact. energy: -1.772 local terms energy: -583.150473 where: bonds (distance) C4'-P energy: -98.444 bonds (distance) P-C4' energy: -107.516 flat angles C4'-P-C4' energy: -128.559 flat angles P-C4'-P energy: -82.205 tors. eta vs tors. theta energy: -166.426 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2003.281287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.281287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.373634 (E_RNA) where: Base-Base interactions energy: -1446.657 where: short stacking energy: -604.794 Base-Backbone interact. energy: -1.490 local terms energy: -558.226808 where: bonds (distance) C4'-P energy: -94.274 bonds (distance) P-C4' energy: -99.336 flat angles C4'-P-C4' energy: -119.200 flat angles P-C4'-P energy: -78.921 tors. eta vs tors. theta energy: -166.496 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1866.481471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.481471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.824882 (E_RNA) where: Base-Base interactions energy: -1361.835 where: short stacking energy: -564.997 Base-Backbone interact. energy: -2.368 local terms energy: -509.621955 where: bonds (distance) C4'-P energy: -87.909 bonds (distance) P-C4' energy: -92.592 flat angles C4'-P-C4' energy: -117.063 flat angles P-C4'-P energy: -69.960 tors. eta vs tors. theta energy: -142.098 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1817.237449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.237449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.820748 (E_RNA) where: Base-Base interactions energy: -1317.352 where: short stacking energy: -493.079 Base-Backbone interact. energy: -4.681 local terms energy: -500.787625 where: bonds (distance) C4'-P energy: -105.990 bonds (distance) P-C4' energy: -102.832 flat angles C4'-P-C4' energy: -104.623 flat angles P-C4'-P energy: -66.031 tors. eta vs tors. theta energy: -121.312 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1640.887364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.887364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.073022 (E_RNA) where: Base-Base interactions energy: -1188.253 where: short stacking energy: -478.591 Base-Backbone interact. energy: -1.153 local terms energy: -457.666679 where: bonds (distance) C4'-P energy: -73.304 bonds (distance) P-C4' energy: -98.558 flat angles C4'-P-C4' energy: -100.772 flat angles P-C4'-P energy: -75.476 tors. eta vs tors. theta energy: -109.557 Dist. restrs. and SS energy: 6.186 (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: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1590.874370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.874370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.389132 (E_RNA) where: Base-Base interactions energy: -1119.312 where: short stacking energy: -448.389 Base-Backbone interact. energy: 1.744 local terms energy: -478.820884 where: bonds (distance) C4'-P energy: -101.026 bonds (distance) P-C4' energy: -96.500 flat angles C4'-P-C4' energy: -103.590 flat angles P-C4'-P energy: -57.807 tors. eta vs tors. theta energy: -119.899 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1563.230898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.230898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.134293 (E_RNA) where: Base-Base interactions energy: -1123.522 where: short stacking energy: -448.364 Base-Backbone interact. energy: 2.048 local terms energy: -451.659681 where: bonds (distance) C4'-P energy: -97.535 bonds (distance) P-C4' energy: -95.556 flat angles C4'-P-C4' energy: -99.072 flat angles P-C4'-P energy: -55.225 tors. eta vs tors. theta energy: -104.272 Dist. restrs. and SS energy: 9.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2237.291603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.291603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.641598 (E_RNA) where: Base-Base interactions energy: -1610.510 where: short stacking energy: -649.542 Base-Backbone interact. energy: -3.426 local terms energy: -624.704970 where: bonds (distance) C4'-P energy: -105.252 bonds (distance) P-C4' energy: -121.236 flat angles C4'-P-C4' energy: -133.970 flat angles P-C4'-P energy: -102.726 tors. eta vs tors. theta energy: -161.521 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2161.949487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.949487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.067868 (E_RNA) where: Base-Base interactions energy: -1561.890 where: short stacking energy: -635.299 Base-Backbone interact. energy: 1.146 local terms energy: -604.323733 where: bonds (distance) C4'-P energy: -99.692 bonds (distance) P-C4' energy: -108.808 flat angles C4'-P-C4' energy: -132.439 flat angles P-C4'-P energy: -88.524 tors. eta vs tors. theta energy: -174.861 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2072.899033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.899033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.883233 (E_RNA) where: Base-Base interactions energy: -1495.301 where: short stacking energy: -597.924 Base-Backbone interact. energy: -2.281 local terms energy: -578.301075 where: bonds (distance) C4'-P energy: -94.929 bonds (distance) P-C4' energy: -106.511 flat angles C4'-P-C4' energy: -122.586 flat angles P-C4'-P energy: -92.319 tors. eta vs tors. theta energy: -161.956 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2017.976072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.976072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.414389 (E_RNA) where: Base-Base interactions energy: -1445.946 where: short stacking energy: -610.196 Base-Backbone interact. energy: -0.928 local terms energy: -577.539580 where: bonds (distance) C4'-P energy: -97.123 bonds (distance) P-C4' energy: -92.961 flat angles C4'-P-C4' energy: -134.876 flat angles P-C4'-P energy: -83.313 tors. eta vs tors. theta energy: -169.267 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1963.484778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.484778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.694411 (E_RNA) where: Base-Base interactions energy: -1429.432 where: short stacking energy: -586.153 Base-Backbone interact. energy: -3.124 local terms energy: -532.138159 where: bonds (distance) C4'-P energy: -86.088 bonds (distance) P-C4' energy: -106.579 flat angles C4'-P-C4' energy: -112.176 flat angles P-C4'-P energy: -74.930 tors. eta vs tors. theta energy: -152.365 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1896.224140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.224140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.395413 (E_RNA) where: Base-Base interactions energy: -1362.067 where: short stacking energy: -546.471 Base-Backbone interact. energy: -2.288 local terms energy: -538.040409 where: bonds (distance) C4'-P energy: -85.008 bonds (distance) P-C4' energy: -116.185 flat angles C4'-P-C4' energy: -117.386 flat angles P-C4'-P energy: -68.393 tors. eta vs tors. theta energy: -151.067 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1818.513678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.513678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.379751 (E_RNA) where: Base-Base interactions energy: -1353.382 where: short stacking energy: -543.197 Base-Backbone interact. energy: -0.305 local terms energy: -469.691947 where: bonds (distance) C4'-P energy: -81.692 bonds (distance) P-C4' energy: -88.177 flat angles C4'-P-C4' energy: -104.875 flat angles P-C4'-P energy: -62.582 tors. eta vs tors. theta energy: -132.366 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1645.959839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.959839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.911596 (E_RNA) where: Base-Base interactions energy: -1198.542 where: short stacking energy: -475.096 Base-Backbone interact. energy: -1.717 local terms energy: -450.653169 where: bonds (distance) C4'-P energy: -88.416 bonds (distance) P-C4' energy: -96.240 flat angles C4'-P-C4' energy: -102.001 flat angles P-C4'-P energy: -62.504 tors. eta vs tors. theta energy: -101.493 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1620.304610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.304610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.650187 (E_RNA) where: Base-Base interactions energy: -1153.027 where: short stacking energy: -468.447 Base-Backbone interact. energy: -0.660 local terms energy: -475.964081 where: bonds (distance) C4'-P energy: -107.490 bonds (distance) P-C4' energy: -91.043 flat angles C4'-P-C4' energy: -95.878 flat angles P-C4'-P energy: -69.131 tors. eta vs tors. theta energy: -112.421 Dist. restrs. and SS energy: 9.346 (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: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1493.327173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.327173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.274651 (E_RNA) where: Base-Base interactions energy: -1076.451 where: short stacking energy: -454.850 Base-Backbone interact. energy: -1.430 local terms energy: -421.393680 where: bonds (distance) C4'-P energy: -79.840 bonds (distance) P-C4' energy: -85.862 flat angles C4'-P-C4' energy: -92.706 flat angles P-C4'-P energy: -58.743 tors. eta vs tors. theta energy: -104.244 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2230.754973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.754973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.599719 (E_RNA) where: Base-Base interactions energy: -1597.039 where: short stacking energy: -649.599 Base-Backbone interact. energy: -0.109 local terms energy: -635.451574 where: bonds (distance) C4'-P energy: -120.635 bonds (distance) P-C4' energy: -118.345 flat angles C4'-P-C4' energy: -126.754 flat angles P-C4'-P energy: -95.570 tors. eta vs tors. theta energy: -174.147 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2169.047901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.047901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.865310 (E_RNA) where: Base-Base interactions energy: -1551.977 where: short stacking energy: -647.331 Base-Backbone interact. energy: -1.757 local terms energy: -618.131776 where: bonds (distance) C4'-P energy: -107.330 bonds (distance) P-C4' energy: -124.015 flat angles C4'-P-C4' energy: -122.487 flat angles P-C4'-P energy: -93.665 tors. eta vs tors. theta energy: -170.634 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: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2068.694789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.694789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.898771 (E_RNA) where: Base-Base interactions energy: -1477.437 where: short stacking energy: -596.487 Base-Backbone interact. energy: -2.206 local terms energy: -591.255287 where: bonds (distance) C4'-P energy: -118.926 bonds (distance) P-C4' energy: -101.454 flat angles C4'-P-C4' energy: -135.363 flat angles P-C4'-P energy: -79.369 tors. eta vs tors. theta energy: -156.144 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2012.371930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.371930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.921212 (E_RNA) where: Base-Base interactions energy: -1438.240 where: short stacking energy: -623.440 Base-Backbone interact. energy: -2.627 local terms energy: -578.054730 where: bonds (distance) C4'-P energy: -96.729 bonds (distance) P-C4' energy: -109.272 flat angles C4'-P-C4' energy: -118.356 flat angles P-C4'-P energy: -86.998 tors. eta vs tors. theta energy: -166.700 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: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1975.342349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.342349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.057725 (E_RNA) where: Base-Base interactions energy: -1417.632 where: short stacking energy: -577.785 Base-Backbone interact. energy: 1.168 local terms energy: -560.593737 where: bonds (distance) C4'-P energy: -99.608 bonds (distance) P-C4' energy: -106.698 flat angles C4'-P-C4' energy: -124.011 flat angles P-C4'-P energy: -78.187 tors. eta vs tors. theta energy: -152.089 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1928.019291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.019291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.617561 (E_RNA) where: Base-Base interactions energy: -1397.481 where: short stacking energy: -581.974 Base-Backbone interact. energy: -1.471 local terms energy: -534.665051 where: bonds (distance) C4'-P energy: -91.389 bonds (distance) P-C4' energy: -88.855 flat angles C4'-P-C4' energy: -120.735 flat angles P-C4'-P energy: -80.331 tors. eta vs tors. theta energy: -153.357 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: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1822.402239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.402239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.984481 (E_RNA) where: Base-Base interactions energy: -1342.687 where: short stacking energy: -537.513 Base-Backbone interact. energy: -1.875 local terms energy: -485.422145 where: bonds (distance) C4'-P energy: -89.156 bonds (distance) P-C4' energy: -83.153 flat angles C4'-P-C4' energy: -102.932 flat angles P-C4'-P energy: -68.863 tors. eta vs tors. theta energy: -141.318 Dist. restrs. and SS energy: 7.582 (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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1706.580659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.580659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.591103 (E_RNA) where: Base-Base interactions energy: -1242.576 where: short stacking energy: -518.893 Base-Backbone interact. energy: -0.560 local terms energy: -472.455149 where: bonds (distance) C4'-P energy: -92.852 bonds (distance) P-C4' energy: -87.885 flat angles C4'-P-C4' energy: -105.187 flat angles P-C4'-P energy: -61.465 tors. eta vs tors. theta energy: -125.066 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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1652.903752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.903752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.932603 (E_RNA) where: Base-Base interactions energy: -1198.090 where: short stacking energy: -489.229 Base-Backbone interact. energy: -1.430 local terms energy: -458.413189 where: bonds (distance) C4'-P energy: -81.734 bonds (distance) P-C4' energy: -72.734 flat angles C4'-P-C4' energy: -112.399 flat angles P-C4'-P energy: -72.040 tors. eta vs tors. theta energy: -119.505 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1559.331621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.331621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.448697 (E_RNA) where: Base-Base interactions energy: -1146.735 where: short stacking energy: -484.782 Base-Backbone interact. energy: -0.970 local terms energy: -420.743793 where: bonds (distance) C4'-P energy: -83.816 bonds (distance) P-C4' energy: -67.660 flat angles C4'-P-C4' energy: -95.455 flat angles P-C4'-P energy: -69.659 tors. eta vs tors. theta energy: -104.154 Dist. restrs. and SS energy: 9.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2201.177891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.177891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.075482 (E_RNA) where: Base-Base interactions energy: -1600.186 where: short stacking energy: -650.335 Base-Backbone interact. energy: -0.922 local terms energy: -602.967558 where: bonds (distance) C4'-P energy: -107.862 bonds (distance) P-C4' energy: -103.493 flat angles C4'-P-C4' energy: -133.624 flat angles P-C4'-P energy: -88.574 tors. eta vs tors. theta energy: -169.414 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2161.744388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.744388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.410425 (E_RNA) where: Base-Base interactions energy: -1571.198 where: short stacking energy: -657.164 Base-Backbone interact. energy: -1.213 local terms energy: -590.999394 where: bonds (distance) C4'-P energy: -100.752 bonds (distance) P-C4' energy: -101.916 flat angles C4'-P-C4' energy: -132.991 flat angles P-C4'-P energy: -75.272 tors. eta vs tors. theta energy: -180.069 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2075.920332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.920332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.725353 (E_RNA) where: Base-Base interactions energy: -1501.783 where: short stacking energy: -626.400 Base-Backbone interact. energy: -0.140 local terms energy: -575.802739 where: bonds (distance) C4'-P energy: -107.741 bonds (distance) P-C4' energy: -100.556 flat angles C4'-P-C4' energy: -128.669 flat angles P-C4'-P energy: -80.301 tors. eta vs tors. theta energy: -158.535 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2023.875659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.875659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.856702 (E_RNA) where: Base-Base interactions energy: -1476.404 where: short stacking energy: -599.095 Base-Backbone interact. energy: -5.582 local terms energy: -547.870703 where: bonds (distance) C4'-P energy: -86.446 bonds (distance) P-C4' energy: -95.647 flat angles C4'-P-C4' energy: -122.058 flat angles P-C4'-P energy: -79.085 tors. eta vs tors. theta energy: -164.634 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2005.265532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.265532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.059474 (E_RNA) where: Base-Base interactions energy: -1438.988 where: short stacking energy: -603.930 Base-Backbone interact. energy: -3.268 local terms energy: -568.803606 where: bonds (distance) C4'-P energy: -107.897 bonds (distance) P-C4' energy: -94.540 flat angles C4'-P-C4' energy: -124.888 flat angles P-C4'-P energy: -76.338 tors. eta vs tors. theta energy: -165.141 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1865.968022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.968022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.939486 (E_RNA) where: Base-Base interactions energy: -1350.577 where: short stacking energy: -593.910 Base-Backbone interact. energy: -0.227 local terms energy: -522.134809 where: bonds (distance) C4'-P energy: -99.373 bonds (distance) P-C4' energy: -87.999 flat angles C4'-P-C4' energy: -118.097 flat angles P-C4'-P energy: -60.271 tors. eta vs tors. theta energy: -156.395 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: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1870.722648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.722648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.223755 (E_RNA) where: Base-Base interactions energy: -1387.800 where: short stacking energy: -570.428 Base-Backbone interact. energy: -3.320 local terms energy: -492.103886 where: bonds (distance) C4'-P energy: -95.433 bonds (distance) P-C4' energy: -87.220 flat angles C4'-P-C4' energy: -92.860 flat angles P-C4'-P energy: -70.947 tors. eta vs tors. theta energy: -145.644 Dist. restrs. and SS energy: 12.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1670.691381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.691381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.235374 (E_RNA) where: Base-Base interactions energy: -1197.323 where: short stacking energy: -486.618 Base-Backbone interact. energy: -0.825 local terms energy: -479.087167 where: bonds (distance) C4'-P energy: -82.982 bonds (distance) P-C4' energy: -101.729 flat angles C4'-P-C4' energy: -109.219 flat angles P-C4'-P energy: -64.947 tors. eta vs tors. theta energy: -120.211 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1606.877218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.877218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.815579 (E_RNA) where: Base-Base interactions energy: -1165.995 where: short stacking energy: -470.705 Base-Backbone interact. energy: 4.109 local terms energy: -448.930061 where: bonds (distance) C4'-P energy: -89.023 bonds (distance) P-C4' energy: -91.396 flat angles C4'-P-C4' energy: -94.897 flat angles P-C4'-P energy: -72.654 tors. eta vs tors. theta energy: -100.960 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1515.234936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.234936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.246851 (E_RNA) where: Base-Base interactions energy: -1079.405 where: short stacking energy: -468.384 Base-Backbone interact. energy: -0.871 local terms energy: -442.970431 where: bonds (distance) C4'-P energy: -75.901 bonds (distance) P-C4' energy: -95.380 flat angles C4'-P-C4' energy: -110.042 flat angles P-C4'-P energy: -54.191 tors. eta vs tors. theta energy: -107.456 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2202.073196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.073196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.766210 (E_RNA) where: Base-Base interactions energy: -1590.316 where: short stacking energy: -641.674 Base-Backbone interact. energy: -0.807 local terms energy: -612.643270 where: bonds (distance) C4'-P energy: -114.267 bonds (distance) P-C4' energy: -105.867 flat angles C4'-P-C4' energy: -135.330 flat angles P-C4'-P energy: -83.684 tors. eta vs tors. theta energy: -173.496 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: 391 Temperature: 0.950000 Total energy: -2176.077931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.077931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.389552 (E_RNA) where: Base-Base interactions energy: -1576.707 where: short stacking energy: -677.065 Base-Backbone interact. energy: -0.836 local terms energy: -600.847007 where: bonds (distance) C4'-P energy: -111.255 bonds (distance) P-C4' energy: -99.941 flat angles C4'-P-C4' energy: -128.563 flat angles P-C4'-P energy: -70.815 tors. eta vs tors. theta energy: -190.273 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: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2090.667430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.667430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.132889 (E_RNA) where: Base-Base interactions energy: -1479.924 where: short stacking energy: -628.961 Base-Backbone interact. energy: -3.138 local terms energy: -609.070493 where: bonds (distance) C4'-P energy: -111.739 bonds (distance) P-C4' energy: -111.605 flat angles C4'-P-C4' energy: -132.606 flat angles P-C4'-P energy: -85.346 tors. eta vs tors. theta energy: -167.774 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: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2059.593789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.593789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.330614 (E_RNA) where: Base-Base interactions energy: -1487.148 where: short stacking energy: -608.401 Base-Backbone interact. energy: -4.324 local terms energy: -574.858284 where: bonds (distance) C4'-P energy: -101.824 bonds (distance) P-C4' energy: -116.052 flat angles C4'-P-C4' energy: -120.337 flat angles P-C4'-P energy: -74.323 tors. eta vs tors. theta energy: -162.323 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: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1968.489511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.489511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.767641 (E_RNA) where: Base-Base interactions energy: -1413.614 where: short stacking energy: -596.442 Base-Backbone interact. energy: -1.417 local terms energy: -558.736270 where: bonds (distance) C4'-P energy: -105.357 bonds (distance) P-C4' energy: -102.516 flat angles C4'-P-C4' energy: -121.771 flat angles P-C4'-P energy: -69.366 tors. eta vs tors. theta energy: -159.727 Dist. restrs. and SS energy: 5.278 (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: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1907.034641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.034641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.519565 (E_RNA) where: Base-Base interactions energy: -1377.729 where: short stacking energy: -551.682 Base-Backbone interact. energy: 2.908 local terms energy: -540.698546 where: bonds (distance) C4'-P energy: -77.521 bonds (distance) P-C4' energy: -100.671 flat angles C4'-P-C4' energy: -121.850 flat angles P-C4'-P energy: -80.590 tors. eta vs tors. theta energy: -160.068 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1823.877971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.877971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.717983 (E_RNA) where: Base-Base interactions energy: -1336.618 where: short stacking energy: -516.999 Base-Backbone interact. energy: 1.308 local terms energy: -495.407859 where: bonds (distance) C4'-P energy: -99.019 bonds (distance) P-C4' energy: -108.963 flat angles C4'-P-C4' energy: -95.690 flat angles P-C4'-P energy: -56.591 tors. eta vs tors. theta energy: -135.144 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1667.293168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.293168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.277534 (E_RNA) where: Base-Base interactions energy: -1235.096 where: short stacking energy: -499.127 Base-Backbone interact. energy: 0.764 local terms energy: -437.945274 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -101.637 flat angles C4'-P-C4' energy: -105.482 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -115.346 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1605.587928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.587928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.555733 (E_RNA) where: Base-Base interactions energy: -1140.134 where: short stacking energy: -468.066 Base-Backbone interact. energy: -0.729 local terms energy: -469.693258 where: bonds (distance) C4'-P energy: -97.557 bonds (distance) P-C4' energy: -84.411 flat angles C4'-P-C4' energy: -99.120 flat angles P-C4'-P energy: -69.048 tors. eta vs tors. theta energy: -119.557 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1518.468352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.468352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.609802 (E_RNA) where: Base-Base interactions energy: -1093.934 where: short stacking energy: -450.413 Base-Backbone interact. energy: 0.012 local terms energy: -433.687716 where: bonds (distance) C4'-P energy: -76.151 bonds (distance) P-C4' energy: -91.033 flat angles C4'-P-C4' energy: -94.671 flat angles P-C4'-P energy: -66.532 tors. eta vs tors. theta energy: -105.301 Dist. restrs. and SS energy: 9.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2220.269848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.269848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.856529 (E_RNA) where: Base-Base interactions energy: -1577.326 where: short stacking energy: -640.805 Base-Backbone interact. energy: -1.642 local terms energy: -642.888678 where: bonds (distance) C4'-P energy: -113.163 bonds (distance) P-C4' energy: -121.022 flat angles C4'-P-C4' energy: -131.688 flat angles P-C4'-P energy: -102.869 tors. eta vs tors. theta energy: -174.146 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2177.351854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.351854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.393998 (E_RNA) where: Base-Base interactions energy: -1582.186 where: short stacking energy: -652.786 Base-Backbone interact. energy: -1.071 local terms energy: -598.137025 where: bonds (distance) C4'-P energy: -87.106 bonds (distance) P-C4' energy: -114.157 flat angles C4'-P-C4' energy: -124.162 flat angles P-C4'-P energy: -85.947 tors. eta vs tors. theta energy: -186.766 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2091.074140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.074140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.470118 (E_RNA) where: Base-Base interactions energy: -1515.832 where: short stacking energy: -621.807 Base-Backbone interact. energy: -1.284 local terms energy: -578.354266 where: bonds (distance) C4'-P energy: -108.783 bonds (distance) P-C4' energy: -108.037 flat angles C4'-P-C4' energy: -124.544 flat angles P-C4'-P energy: -80.076 tors. eta vs tors. theta energy: -156.914 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2009.798384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.798384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.517073 (E_RNA) where: Base-Base interactions energy: -1456.930 where: short stacking energy: -586.624 Base-Backbone interact. energy: -0.186 local terms energy: -554.401150 where: bonds (distance) C4'-P energy: -101.578 bonds (distance) P-C4' energy: -102.271 flat angles C4'-P-C4' energy: -119.364 flat angles P-C4'-P energy: -76.286 tors. eta vs tors. theta energy: -154.902 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1951.638494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.638494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.591751 (E_RNA) where: Base-Base interactions energy: -1403.326 where: short stacking energy: -572.027 Base-Backbone interact. energy: -1.462 local terms energy: -548.803392 where: bonds (distance) C4'-P energy: -108.313 bonds (distance) P-C4' energy: -89.968 flat angles C4'-P-C4' energy: -112.761 flat angles P-C4'-P energy: -84.673 tors. eta vs tors. theta energy: -153.089 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1922.457803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.457803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.487854 (E_RNA) where: Base-Base interactions energy: -1406.338 where: short stacking energy: -558.920 Base-Backbone interact. energy: -0.555 local terms energy: -520.595277 where: bonds (distance) C4'-P energy: -103.346 bonds (distance) P-C4' energy: -102.779 flat angles C4'-P-C4' energy: -109.217 flat angles P-C4'-P energy: -59.728 tors. eta vs tors. theta energy: -145.525 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: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1880.615381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.615381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.562887 (E_RNA) where: Base-Base interactions energy: -1350.744 where: short stacking energy: -559.361 Base-Backbone interact. energy: -1.312 local terms energy: -534.506279 where: bonds (distance) C4'-P energy: -107.584 bonds (distance) P-C4' energy: -104.454 flat angles C4'-P-C4' energy: -104.546 flat angles P-C4'-P energy: -70.639 tors. eta vs tors. theta energy: -147.283 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1663.198991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.198991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.594697 (E_RNA) where: Base-Base interactions energy: -1191.403 where: short stacking energy: -518.282 Base-Backbone interact. energy: -2.837 local terms energy: -474.354572 where: bonds (distance) C4'-P energy: -85.550 bonds (distance) P-C4' energy: -90.967 flat angles C4'-P-C4' energy: -103.775 flat angles P-C4'-P energy: -66.275 tors. eta vs tors. theta energy: -127.788 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1571.646980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.646980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.460872 (E_RNA) where: Base-Base interactions energy: -1145.089 where: short stacking energy: -471.857 Base-Backbone interact. energy: -1.721 local terms energy: -430.651667 where: bonds (distance) C4'-P energy: -80.157 bonds (distance) P-C4' energy: -88.045 flat angles C4'-P-C4' energy: -93.518 flat angles P-C4'-P energy: -63.527 tors. eta vs tors. theta energy: -105.405 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1504.900913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.900913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.031449 (E_RNA) where: Base-Base interactions energy: -1062.610 where: short stacking energy: -448.544 Base-Backbone interact. energy: -0.264 local terms energy: -448.157812 where: bonds (distance) C4'-P energy: -105.090 bonds (distance) P-C4' energy: -96.980 flat angles C4'-P-C4' energy: -98.490 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -111.069 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2199.506210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.506210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.502032 (E_RNA) where: Base-Base interactions energy: -1581.598 where: short stacking energy: -635.638 Base-Backbone interact. energy: -4.630 local terms energy: -615.274271 where: bonds (distance) C4'-P energy: -106.265 bonds (distance) P-C4' energy: -116.028 flat angles C4'-P-C4' energy: -131.291 flat angles P-C4'-P energy: -92.437 tors. eta vs tors. theta energy: -169.253 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2205.831579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.831579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.057213 (E_RNA) where: Base-Base interactions energy: -1590.063 where: short stacking energy: -651.667 Base-Backbone interact. energy: -1.487 local terms energy: -619.506312 where: bonds (distance) C4'-P energy: -105.433 bonds (distance) P-C4' energy: -110.913 flat angles C4'-P-C4' energy: -127.914 flat angles P-C4'-P energy: -89.036 tors. eta vs tors. theta energy: -186.211 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2059.964058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.964058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.818857 (E_RNA) where: Base-Base interactions energy: -1490.368 where: short stacking energy: -623.058 Base-Backbone interact. energy: -1.026 local terms energy: -576.425131 where: bonds (distance) C4'-P energy: -104.076 bonds (distance) P-C4' energy: -105.211 flat angles C4'-P-C4' energy: -130.695 flat angles P-C4'-P energy: -80.921 tors. eta vs tors. theta energy: -155.523 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2005.372334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.372334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.557032 (E_RNA) where: Base-Base interactions energy: -1440.420 where: short stacking energy: -604.624 Base-Backbone interact. energy: 2.151 local terms energy: -569.287937 where: bonds (distance) C4'-P energy: -104.002 bonds (distance) P-C4' energy: -96.193 flat angles C4'-P-C4' energy: -126.440 flat angles P-C4'-P energy: -83.908 tors. eta vs tors. theta energy: -158.745 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1985.027614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.027614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.929227 (E_RNA) where: Base-Base interactions energy: -1427.570 where: short stacking energy: -607.336 Base-Backbone interact. energy: 0.075 local terms energy: -561.434151 where: bonds (distance) C4'-P energy: -91.436 bonds (distance) P-C4' energy: -96.688 flat angles C4'-P-C4' energy: -121.243 flat angles P-C4'-P energy: -82.687 tors. eta vs tors. theta energy: -169.380 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: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1919.337349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.337349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.663894 (E_RNA) where: Base-Base interactions energy: -1381.702 where: short stacking energy: -559.301 Base-Backbone interact. energy: 0.347 local terms energy: -545.309686 where: bonds (distance) C4'-P energy: -104.350 bonds (distance) P-C4' energy: -93.712 flat angles C4'-P-C4' energy: -124.643 flat angles P-C4'-P energy: -71.485 tors. eta vs tors. theta energy: -151.120 Dist. restrs. and SS energy: 7.327 (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: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1855.871135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.871135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.895455 (E_RNA) where: Base-Base interactions energy: -1342.436 where: short stacking energy: -546.460 Base-Backbone interact. energy: 1.188 local terms energy: -521.647950 where: bonds (distance) C4'-P energy: -84.970 bonds (distance) P-C4' energy: -97.391 flat angles C4'-P-C4' energy: -112.285 flat angles P-C4'-P energy: -72.256 tors. eta vs tors. theta energy: -154.746 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1678.800863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.800863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.040642 (E_RNA) where: Base-Base interactions energy: -1216.477 where: short stacking energy: -491.602 Base-Backbone interact. energy: -1.765 local terms energy: -468.799056 where: bonds (distance) C4'-P energy: -93.723 bonds (distance) P-C4' energy: -92.640 flat angles C4'-P-C4' energy: -97.490 flat angles P-C4'-P energy: -54.962 tors. eta vs tors. theta energy: -129.984 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: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1561.828708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.828708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.346996 (E_RNA) where: Base-Base interactions energy: -1143.714 where: short stacking energy: -472.930 Base-Backbone interact. energy: -1.579 local terms energy: -422.054143 where: bonds (distance) C4'-P energy: -75.812 bonds (distance) P-C4' energy: -88.130 flat angles C4'-P-C4' energy: -95.037 flat angles P-C4'-P energy: -60.037 tors. eta vs tors. theta energy: -103.039 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1489.772047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.772047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.527054 (E_RNA) where: Base-Base interactions energy: -1060.144 where: short stacking energy: -444.508 Base-Backbone interact. energy: 5.717 local terms energy: -440.100127 where: bonds (distance) C4'-P energy: -88.904 bonds (distance) P-C4' energy: -91.929 flat angles C4'-P-C4' energy: -89.049 flat angles P-C4'-P energy: -66.470 tors. eta vs tors. theta energy: -103.747 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2242.496442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.496442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.899212 (E_RNA) where: Base-Base interactions energy: -1604.733 where: short stacking energy: -663.663 Base-Backbone interact. energy: -1.332 local terms energy: -639.833369 where: bonds (distance) C4'-P energy: -106.089 bonds (distance) P-C4' energy: -130.860 flat angles C4'-P-C4' energy: -129.036 flat angles P-C4'-P energy: -90.819 tors. eta vs tors. theta energy: -183.029 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2184.634472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.634472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.951387 (E_RNA) where: Base-Base interactions energy: -1573.322 where: short stacking energy: -655.378 Base-Backbone interact. energy: -0.087 local terms energy: -613.542031 where: bonds (distance) C4'-P energy: -109.273 bonds (distance) P-C4' energy: -108.407 flat angles C4'-P-C4' energy: -122.009 flat angles P-C4'-P energy: -90.705 tors. eta vs tors. theta energy: -183.148 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2037.483917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.483917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.075744 (E_RNA) where: Base-Base interactions energy: -1455.720 where: short stacking energy: -610.014 Base-Backbone interact. energy: -2.730 local terms energy: -581.625198 where: bonds (distance) C4'-P energy: -111.317 bonds (distance) P-C4' energy: -106.973 flat angles C4'-P-C4' energy: -124.646 flat angles P-C4'-P energy: -76.755 tors. eta vs tors. theta energy: -161.933 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2028.641598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.641598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.137258 (E_RNA) where: Base-Base interactions energy: -1450.404 where: short stacking energy: -603.621 Base-Backbone interact. energy: -2.529 local terms energy: -584.203803 where: bonds (distance) C4'-P energy: -110.368 bonds (distance) P-C4' energy: -105.738 flat angles C4'-P-C4' energy: -124.178 flat angles P-C4'-P energy: -80.708 tors. eta vs tors. theta energy: -163.212 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1967.984122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.984122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.565942 (E_RNA) where: Base-Base interactions energy: -1405.578 where: short stacking energy: -595.118 Base-Backbone interact. energy: -2.487 local terms energy: -563.501194 where: bonds (distance) C4'-P energy: -109.442 bonds (distance) P-C4' energy: -100.664 flat angles C4'-P-C4' energy: -117.487 flat angles P-C4'-P energy: -77.950 tors. eta vs tors. theta energy: -157.959 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: 394 Temperature: 1.150000 Total energy: -1840.366615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.366615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.851119 (E_RNA) where: Base-Base interactions energy: -1322.112 where: short stacking energy: -544.804 Base-Backbone interact. energy: -1.582 local terms energy: -524.156507 where: bonds (distance) C4'-P energy: -97.138 bonds (distance) P-C4' energy: -107.345 flat angles C4'-P-C4' energy: -100.503 flat angles P-C4'-P energy: -69.759 tors. eta vs tors. theta energy: -149.411 Dist. restrs. and SS energy: 7.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1867.745776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.745776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.370544 (E_RNA) where: Base-Base interactions energy: -1357.600 where: short stacking energy: -549.871 Base-Backbone interact. energy: -2.061 local terms energy: -519.709752 where: bonds (distance) C4'-P energy: -102.302 bonds (distance) P-C4' energy: -89.605 flat angles C4'-P-C4' energy: -110.120 flat angles P-C4'-P energy: -66.707 tors. eta vs tors. theta energy: -150.976 Dist. restrs. and SS energy: 11.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1683.848926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.848926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.040380 (E_RNA) where: Base-Base interactions energy: -1231.882 where: short stacking energy: -508.287 Base-Backbone interact. energy: -1.626 local terms energy: -456.532337 where: bonds (distance) C4'-P energy: -78.326 bonds (distance) P-C4' energy: -85.534 flat angles C4'-P-C4' energy: -100.564 flat angles P-C4'-P energy: -67.293 tors. eta vs tors. theta energy: -124.815 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1563.500793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.500793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.503206 (E_RNA) where: Base-Base interactions energy: -1144.773 where: short stacking energy: -476.469 Base-Backbone interact. energy: 3.670 local terms energy: -432.399728 where: bonds (distance) C4'-P energy: -65.520 bonds (distance) P-C4' energy: -80.039 flat angles C4'-P-C4' energy: -106.955 flat angles P-C4'-P energy: -60.855 tors. eta vs tors. theta energy: -119.030 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: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1485.377132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.377132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.694377 (E_RNA) where: Base-Base interactions energy: -1069.241 where: short stacking energy: -439.200 Base-Backbone interact. energy: 0.597 local terms energy: -422.049927 where: bonds (distance) C4'-P energy: -80.400 bonds (distance) P-C4' energy: -83.906 flat angles C4'-P-C4' energy: -101.191 flat angles P-C4'-P energy: -56.575 tors. eta vs tors. theta energy: -99.978 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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2232.017610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.017610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.819971 (E_RNA) where: Base-Base interactions energy: -1624.075 where: short stacking energy: -666.244 Base-Backbone interact. energy: -0.969 local terms energy: -610.775718 where: bonds (distance) C4'-P energy: -111.909 bonds (distance) P-C4' energy: -92.595 flat angles C4'-P-C4' energy: -133.898 flat angles P-C4'-P energy: -90.774 tors. eta vs tors. theta energy: -181.600 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2161.895177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.895177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.672481 (E_RNA) where: Base-Base interactions energy: -1552.698 where: short stacking energy: -657.385 Base-Backbone interact. energy: -1.338 local terms energy: -609.636455 where: bonds (distance) C4'-P energy: -114.457 bonds (distance) P-C4' energy: -105.956 flat angles C4'-P-C4' energy: -122.469 flat angles P-C4'-P energy: -85.209 tors. eta vs tors. theta energy: -181.545 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2050.762361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.762361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.052098 (E_RNA) where: Base-Base interactions energy: -1487.404 where: short stacking energy: -629.426 Base-Backbone interact. energy: 4.395 local terms energy: -569.043204 where: bonds (distance) C4'-P energy: -95.036 bonds (distance) P-C4' energy: -101.721 flat angles C4'-P-C4' energy: -123.959 flat angles P-C4'-P energy: -93.361 tors. eta vs tors. theta energy: -154.966 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2045.600080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.600080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.215737 (E_RNA) where: Base-Base interactions energy: -1478.742 where: short stacking energy: -600.647 Base-Backbone interact. energy: 1.322 local terms energy: -570.795570 where: bonds (distance) C4'-P energy: -108.364 bonds (distance) P-C4' energy: -107.009 flat angles C4'-P-C4' energy: -118.818 flat angles P-C4'-P energy: -77.067 tors. eta vs tors. theta energy: -159.537 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: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1927.725003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.725003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.571107 (E_RNA) where: Base-Base interactions energy: -1391.699 where: short stacking energy: -571.968 Base-Backbone interact. energy: 1.312 local terms energy: -541.183633 where: bonds (distance) C4'-P energy: -91.237 bonds (distance) P-C4' energy: -107.576 flat angles C4'-P-C4' energy: -108.516 flat angles P-C4'-P energy: -72.652 tors. eta vs tors. theta energy: -161.202 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1907.579017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.579017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.165506 (E_RNA) where: Base-Base interactions energy: -1378.696 where: short stacking energy: -567.332 Base-Backbone interact. energy: 2.193 local terms energy: -542.662505 where: bonds (distance) C4'-P energy: -83.034 bonds (distance) P-C4' energy: -107.924 flat angles C4'-P-C4' energy: -124.152 flat angles P-C4'-P energy: -71.499 tors. eta vs tors. theta energy: -156.054 Dist. restrs. and SS energy: 11.586 (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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1782.028915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.028915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.772980 (E_RNA) where: Base-Base interactions energy: -1309.491 where: short stacking energy: -533.045 Base-Backbone interact. energy: 2.856 local terms energy: -481.138120 where: bonds (distance) C4'-P energy: -96.890 bonds (distance) P-C4' energy: -98.065 flat angles C4'-P-C4' energy: -102.239 flat angles P-C4'-P energy: -55.627 tors. eta vs tors. theta energy: -128.317 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1694.829540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.829540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.725727 (E_RNA) where: Base-Base interactions energy: -1213.839 where: short stacking energy: -485.235 Base-Backbone interact. energy: -0.659 local terms energy: -486.227534 where: bonds (distance) C4'-P energy: -87.452 bonds (distance) P-C4' energy: -97.960 flat angles C4'-P-C4' energy: -110.118 flat angles P-C4'-P energy: -72.800 tors. eta vs tors. theta energy: -117.898 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: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1595.397644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.397644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.334778 (E_RNA) where: Base-Base interactions energy: -1160.290 where: short stacking energy: -484.896 Base-Backbone interact. energy: -1.293 local terms energy: -440.751883 where: bonds (distance) C4'-P energy: -90.574 bonds (distance) P-C4' energy: -88.392 flat angles C4'-P-C4' energy: -94.612 flat angles P-C4'-P energy: -60.294 tors. eta vs tors. theta energy: -106.880 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1522.663305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.663305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.871685 (E_RNA) where: Base-Base interactions energy: -1092.429 where: short stacking energy: -446.336 Base-Backbone interact. energy: -0.142 local terms energy: -435.301132 where: bonds (distance) C4'-P energy: -76.452 bonds (distance) P-C4' energy: -80.543 flat angles C4'-P-C4' energy: -109.566 flat angles P-C4'-P energy: -53.460 tors. eta vs tors. theta energy: -115.280 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2247.682521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.682521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.922750 (E_RNA) where: Base-Base interactions energy: -1631.184 where: short stacking energy: -676.484 Base-Backbone interact. energy: -3.276 local terms energy: -616.463113 where: bonds (distance) C4'-P energy: -100.920 bonds (distance) P-C4' energy: -108.739 flat angles C4'-P-C4' energy: -133.452 flat angles P-C4'-P energy: -90.759 tors. eta vs tors. theta energy: -182.594 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: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2139.128390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.128390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.821325 (E_RNA) where: Base-Base interactions energy: -1526.109 where: short stacking energy: -652.324 Base-Backbone interact. energy: -3.322 local terms energy: -611.390107 where: bonds (distance) C4'-P energy: -110.801 bonds (distance) P-C4' energy: -118.593 flat angles C4'-P-C4' energy: -130.102 flat angles P-C4'-P energy: -85.467 tors. eta vs tors. theta energy: -166.427 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2071.796897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.796897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.879221 (E_RNA) where: Base-Base interactions energy: -1496.188 where: short stacking energy: -613.061 Base-Backbone interact. energy: -2.502 local terms energy: -574.189572 where: bonds (distance) C4'-P energy: -103.158 bonds (distance) P-C4' energy: -112.310 flat angles C4'-P-C4' energy: -124.662 flat angles P-C4'-P energy: -79.861 tors. eta vs tors. theta energy: -154.198 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2059.659657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.659657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.706495 (E_RNA) where: Base-Base interactions energy: -1495.003 where: short stacking energy: -580.112 Base-Backbone interact. energy: -3.642 local terms energy: -563.061742 where: bonds (distance) C4'-P energy: -116.412 bonds (distance) P-C4' energy: -100.405 flat angles C4'-P-C4' energy: -118.733 flat angles P-C4'-P energy: -73.506 tors. eta vs tors. theta energy: -154.006 Dist. restrs. and SS energy: 2.047 (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: 396 Temperature: 1.100000 Total energy: -1990.392049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.392049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.962309 (E_RNA) where: Base-Base interactions energy: -1428.910 where: short stacking energy: -585.024 Base-Backbone interact. energy: -0.709 local terms energy: -563.342481 where: bonds (distance) C4'-P energy: -99.195 bonds (distance) P-C4' energy: -90.727 flat angles C4'-P-C4' energy: -124.711 flat angles P-C4'-P energy: -75.214 tors. eta vs tors. theta energy: -173.495 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: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1920.082544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.082544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.452179 (E_RNA) where: Base-Base interactions energy: -1408.579 where: short stacking energy: -555.106 Base-Backbone interact. energy: -3.358 local terms energy: -514.515032 where: bonds (distance) C4'-P energy: -88.033 bonds (distance) P-C4' energy: -97.547 flat angles C4'-P-C4' energy: -110.729 flat angles P-C4'-P energy: -69.123 tors. eta vs tors. theta energy: -149.083 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1837.620867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.620867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.045422 (E_RNA) where: Base-Base interactions energy: -1365.120 where: short stacking energy: -552.767 Base-Backbone interact. energy: -0.060 local terms energy: -481.865610 where: bonds (distance) C4'-P energy: -81.659 bonds (distance) P-C4' energy: -84.374 flat angles C4'-P-C4' energy: -106.456 flat angles P-C4'-P energy: -68.139 tors. eta vs tors. theta energy: -141.238 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1703.685524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.685524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.292786 (E_RNA) where: Base-Base interactions energy: -1236.329 where: short stacking energy: -511.927 Base-Backbone interact. energy: -1.376 local terms energy: -469.587291 where: bonds (distance) C4'-P energy: -85.968 bonds (distance) P-C4' energy: -87.126 flat angles C4'-P-C4' energy: -110.222 flat angles P-C4'-P energy: -61.694 tors. eta vs tors. theta energy: -124.577 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1599.838356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.838356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.534628 (E_RNA) where: Base-Base interactions energy: -1174.290 where: short stacking energy: -506.695 Base-Backbone interact. energy: 1.781 local terms energy: -433.026056 where: bonds (distance) C4'-P energy: -60.306 bonds (distance) P-C4' energy: -88.254 flat angles C4'-P-C4' energy: -90.827 flat angles P-C4'-P energy: -65.599 tors. eta vs tors. theta energy: -128.039 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: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1557.439498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.439498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.748111 (E_RNA) where: Base-Base interactions energy: -1108.318 where: short stacking energy: -442.187 Base-Backbone interact. energy: 0.140 local terms energy: -459.569526 where: bonds (distance) C4'-P energy: -77.627 bonds (distance) P-C4' energy: -102.017 flat angles C4'-P-C4' energy: -106.660 flat angles P-C4'-P energy: -70.245 tors. eta vs tors. theta energy: -103.021 Dist. restrs. and SS energy: 10.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2239.292360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.292360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.944033 (E_RNA) where: Base-Base interactions energy: -1608.553 where: short stacking energy: -648.234 Base-Backbone interact. energy: -1.556 local terms energy: -631.835193 where: bonds (distance) C4'-P energy: -112.458 bonds (distance) P-C4' energy: -120.597 flat angles C4'-P-C4' energy: -127.757 flat angles P-C4'-P energy: -83.648 tors. eta vs tors. theta energy: -187.375 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2122.811252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.811252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.529397 (E_RNA) where: Base-Base interactions energy: -1542.391 where: short stacking energy: -639.825 Base-Backbone interact. energy: -1.611 local terms energy: -580.527435 where: bonds (distance) C4'-P energy: -99.189 bonds (distance) P-C4' energy: -112.894 flat angles C4'-P-C4' energy: -128.446 flat angles P-C4'-P energy: -78.841 tors. eta vs tors. theta energy: -161.157 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2056.592772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.592772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.470604 (E_RNA) where: Base-Base interactions energy: -1498.335 where: short stacking energy: -623.532 Base-Backbone interact. energy: 2.521 local terms energy: -563.656531 where: bonds (distance) C4'-P energy: -100.590 bonds (distance) P-C4' energy: -104.748 flat angles C4'-P-C4' energy: -120.602 flat angles P-C4'-P energy: -82.523 tors. eta vs tors. theta energy: -155.193 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2102.641115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.641115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.156169 (E_RNA) where: Base-Base interactions energy: -1517.315 where: short stacking energy: -635.228 Base-Backbone interact. energy: -2.705 local terms energy: -587.135891 where: bonds (distance) C4'-P energy: -102.180 bonds (distance) P-C4' energy: -113.594 flat angles C4'-P-C4' energy: -114.498 flat angles P-C4'-P energy: -85.839 tors. eta vs tors. theta energy: -171.025 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1991.482505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.482505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.739767 (E_RNA) where: Base-Base interactions energy: -1410.008 where: short stacking energy: -595.883 Base-Backbone interact. energy: -1.835 local terms energy: -581.897225 where: bonds (distance) C4'-P energy: -100.760 bonds (distance) P-C4' energy: -115.573 flat angles C4'-P-C4' energy: -118.670 flat angles P-C4'-P energy: -84.270 tors. eta vs tors. theta energy: -162.624 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: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1922.652760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.652760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.786865 (E_RNA) where: Base-Base interactions energy: -1368.209 where: short stacking energy: -560.396 Base-Backbone interact. energy: -1.119 local terms energy: -560.458923 where: bonds (distance) C4'-P energy: -101.559 bonds (distance) P-C4' energy: -116.526 flat angles C4'-P-C4' energy: -113.276 flat angles P-C4'-P energy: -81.774 tors. eta vs tors. theta energy: -147.323 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1820.110781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.110781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.622680 (E_RNA) where: Base-Base interactions energy: -1322.663 where: short stacking energy: -518.390 Base-Backbone interact. energy: -1.630 local terms energy: -501.329709 where: bonds (distance) C4'-P energy: -100.725 bonds (distance) P-C4' energy: -99.295 flat angles C4'-P-C4' energy: -106.554 flat angles P-C4'-P energy: -60.898 tors. eta vs tors. theta energy: -133.858 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1656.783042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.783042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.808455 (E_RNA) where: Base-Base interactions energy: -1189.542 where: short stacking energy: -521.302 Base-Backbone interact. energy: -1.084 local terms energy: -475.183239 where: bonds (distance) C4'-P energy: -80.030 bonds (distance) P-C4' energy: -92.543 flat angles C4'-P-C4' energy: -100.599 flat angles P-C4'-P energy: -71.200 tors. eta vs tors. theta energy: -130.811 Dist. restrs. and SS energy: 9.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1626.464040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.464040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.841906 (E_RNA) where: Base-Base interactions energy: -1206.247 where: short stacking energy: -481.388 Base-Backbone interact. energy: 1.623 local terms energy: -425.216995 where: bonds (distance) C4'-P energy: -75.544 bonds (distance) P-C4' energy: -92.605 flat angles C4'-P-C4' energy: -93.494 flat angles P-C4'-P energy: -51.845 tors. eta vs tors. theta energy: -111.729 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: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1478.826402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.826402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.249960 (E_RNA) where: Base-Base interactions energy: -1053.707 where: short stacking energy: -433.435 Base-Backbone interact. energy: 4.795 local terms energy: -437.337783 where: bonds (distance) C4'-P energy: -82.691 bonds (distance) P-C4' energy: -82.557 flat angles C4'-P-C4' energy: -98.245 flat angles P-C4'-P energy: -77.076 tors. eta vs tors. theta energy: -96.768 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: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2233.730695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.730695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.661475 (E_RNA) where: Base-Base interactions energy: -1597.229 where: short stacking energy: -661.609 Base-Backbone interact. energy: 2.174 local terms energy: -642.606821 where: bonds (distance) C4'-P energy: -98.699 bonds (distance) P-C4' energy: -126.883 flat angles C4'-P-C4' energy: -136.615 flat angles P-C4'-P energy: -88.541 tors. eta vs tors. theta energy: -191.868 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2109.971948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.971948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.615607 (E_RNA) where: Base-Base interactions energy: -1506.330 where: short stacking energy: -628.616 Base-Backbone interact. energy: -3.680 local terms energy: -601.605558 where: bonds (distance) C4'-P energy: -117.201 bonds (distance) P-C4' energy: -111.548 flat angles C4'-P-C4' energy: -126.971 flat angles P-C4'-P energy: -88.847 tors. eta vs tors. theta energy: -157.038 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2083.889044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.889044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.738583 (E_RNA) where: Base-Base interactions energy: -1495.481 where: short stacking energy: -614.566 Base-Backbone interact. energy: -1.254 local terms energy: -592.003799 where: bonds (distance) C4'-P energy: -114.756 bonds (distance) P-C4' energy: -99.057 flat angles C4'-P-C4' energy: -127.327 flat angles P-C4'-P energy: -84.954 tors. eta vs tors. theta energy: -165.910 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2024.040169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.040169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.188216 (E_RNA) where: Base-Base interactions energy: -1441.869 where: short stacking energy: -604.198 Base-Backbone interact. energy: -3.750 local terms energy: -581.568891 where: bonds (distance) C4'-P energy: -90.968 bonds (distance) P-C4' energy: -108.643 flat angles C4'-P-C4' energy: -136.217 flat angles P-C4'-P energy: -85.893 tors. eta vs tors. theta energy: -159.848 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1939.543974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.543974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.911031 (E_RNA) where: Base-Base interactions energy: -1408.559 where: short stacking energy: -576.849 Base-Backbone interact. energy: -1.172 local terms energy: -535.180569 where: bonds (distance) C4'-P energy: -93.361 bonds (distance) P-C4' energy: -97.065 flat angles C4'-P-C4' energy: -115.134 flat angles P-C4'-P energy: -69.591 tors. eta vs tors. theta energy: -160.030 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: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1931.563295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.563295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.864745 (E_RNA) where: Base-Base interactions energy: -1418.485 where: short stacking energy: -579.339 Base-Backbone interact. energy: -2.855 local terms energy: -520.524691 where: bonds (distance) C4'-P energy: -89.374 bonds (distance) P-C4' energy: -102.041 flat angles C4'-P-C4' energy: -122.546 flat angles P-C4'-P energy: -62.857 tors. eta vs tors. theta energy: -143.707 Dist. restrs. and SS energy: 10.301 (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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1847.953355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.953355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.683485 (E_RNA) where: Base-Base interactions energy: -1332.758 where: short stacking energy: -520.164 Base-Backbone interact. energy: -0.758 local terms energy: -518.168142 where: bonds (distance) C4'-P energy: -92.059 bonds (distance) P-C4' energy: -104.315 flat angles C4'-P-C4' energy: -112.469 flat angles P-C4'-P energy: -78.533 tors. eta vs tors. theta energy: -130.793 Dist. restrs. and SS energy: 3.730 (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: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1636.576502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.576502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.102807 (E_RNA) where: Base-Base interactions energy: -1172.049 where: short stacking energy: -486.745 Base-Backbone interact. energy: -0.787 local terms energy: -469.266441 where: bonds (distance) C4'-P energy: -77.805 bonds (distance) P-C4' energy: -95.927 flat angles C4'-P-C4' energy: -108.384 flat angles P-C4'-P energy: -73.394 tors. eta vs tors. theta energy: -113.756 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1635.192561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.192561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.118673 (E_RNA) where: Base-Base interactions energy: -1177.656 where: short stacking energy: -490.629 Base-Backbone interact. energy: -1.141 local terms energy: -460.321526 where: bonds (distance) C4'-P energy: -92.451 bonds (distance) P-C4' energy: -84.421 flat angles C4'-P-C4' energy: -100.360 flat angles P-C4'-P energy: -61.334 tors. eta vs tors. theta energy: -121.755 Dist. restrs. and SS energy: 3.926 (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: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1501.822034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.822034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.945880 (E_RNA) where: Base-Base interactions energy: -1088.352 where: short stacking energy: -449.968 Base-Backbone interact. energy: -0.715 local terms energy: -421.878335 where: bonds (distance) C4'-P energy: -76.735 bonds (distance) P-C4' energy: -83.011 flat angles C4'-P-C4' energy: -90.724 flat angles P-C4'-P energy: -70.111 tors. eta vs tors. theta energy: -101.297 Dist. restrs. and SS energy: 9.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2243.535157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.535157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.625492 (E_RNA) where: Base-Base interactions energy: -1628.589 where: short stacking energy: -662.822 Base-Backbone interact. energy: -1.662 local terms energy: -616.374929 where: bonds (distance) C4'-P energy: -100.739 bonds (distance) P-C4' energy: -115.225 flat angles C4'-P-C4' energy: -124.611 flat angles P-C4'-P energy: -84.910 tors. eta vs tors. theta energy: -190.889 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2109.942441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.942441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.678060 (E_RNA) where: Base-Base interactions energy: -1529.342 where: short stacking energy: -639.376 Base-Backbone interact. energy: 0.322 local terms energy: -583.657752 where: bonds (distance) C4'-P energy: -95.595 bonds (distance) P-C4' energy: -100.016 flat angles C4'-P-C4' energy: -129.879 flat angles P-C4'-P energy: -83.339 tors. eta vs tors. theta energy: -174.829 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2070.574527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.574527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.188985 (E_RNA) where: Base-Base interactions energy: -1486.135 where: short stacking energy: -642.000 Base-Backbone interact. energy: -0.497 local terms energy: -588.557030 where: bonds (distance) C4'-P energy: -99.465 bonds (distance) P-C4' energy: -109.528 flat angles C4'-P-C4' energy: -129.961 flat angles P-C4'-P energy: -79.359 tors. eta vs tors. theta energy: -170.245 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2035.124808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.124808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.098519 (E_RNA) where: Base-Base interactions energy: -1457.631 where: short stacking energy: -600.186 Base-Backbone interact. energy: -1.724 local terms energy: -580.743202 where: bonds (distance) C4'-P energy: -99.893 bonds (distance) P-C4' energy: -107.361 flat angles C4'-P-C4' energy: -123.638 flat angles P-C4'-P energy: -79.265 tors. eta vs tors. theta energy: -170.586 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1931.735004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.735004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.395201 (E_RNA) where: Base-Base interactions energy: -1400.748 where: short stacking energy: -580.881 Base-Backbone interact. energy: 2.059 local terms energy: -535.705685 where: bonds (distance) C4'-P energy: -86.328 bonds (distance) P-C4' energy: -88.830 flat angles C4'-P-C4' energy: -109.823 flat angles P-C4'-P energy: -87.383 tors. eta vs tors. theta energy: -163.343 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1904.550493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.550493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.342062 (E_RNA) where: Base-Base interactions energy: -1363.363 where: short stacking energy: -570.946 Base-Backbone interact. energy: -1.091 local terms energy: -545.888257 where: bonds (distance) C4'-P energy: -106.286 bonds (distance) P-C4' energy: -104.058 flat angles C4'-P-C4' energy: -109.004 flat angles P-C4'-P energy: -67.515 tors. eta vs tors. theta energy: -159.026 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1819.109499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.109499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.703221 (E_RNA) where: Base-Base interactions energy: -1310.445 where: short stacking energy: -530.740 Base-Backbone interact. energy: -2.157 local terms energy: -514.100698 where: bonds (distance) C4'-P energy: -88.715 bonds (distance) P-C4' energy: -95.189 flat angles C4'-P-C4' energy: -112.478 flat angles P-C4'-P energy: -78.468 tors. eta vs tors. theta energy: -139.251 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1685.507916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.507916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.970382 (E_RNA) where: Base-Base interactions energy: -1235.204 where: short stacking energy: -497.508 Base-Backbone interact. energy: 3.381 local terms energy: -463.146926 where: bonds (distance) C4'-P energy: -88.542 bonds (distance) P-C4' energy: -93.502 flat angles C4'-P-C4' energy: -104.451 flat angles P-C4'-P energy: -61.580 tors. eta vs tors. theta energy: -115.071 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: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1585.737205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.737205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.024586 (E_RNA) where: Base-Base interactions energy: -1150.415 where: short stacking energy: -461.384 Base-Backbone interact. energy: -2.310 local terms energy: -439.299027 where: bonds (distance) C4'-P energy: -75.428 bonds (distance) P-C4' energy: -80.610 flat angles C4'-P-C4' energy: -92.989 flat angles P-C4'-P energy: -72.042 tors. eta vs tors. theta energy: -118.231 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1516.204047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.204047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.115654 (E_RNA) where: Base-Base interactions energy: -1060.421 where: short stacking energy: -445.458 Base-Backbone interact. energy: 6.502 local terms energy: -468.196570 where: bonds (distance) C4'-P energy: -88.915 bonds (distance) P-C4' energy: -101.740 flat angles C4'-P-C4' energy: -101.819 flat angles P-C4'-P energy: -63.655 tors. eta vs tors. theta energy: -112.068 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2223.560301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.560301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.756901 (E_RNA) where: Base-Base interactions energy: -1609.684 where: short stacking energy: -669.342 Base-Backbone interact. energy: 2.006 local terms energy: -618.078030 where: bonds (distance) C4'-P energy: -109.686 bonds (distance) P-C4' energy: -114.953 flat angles C4'-P-C4' energy: -130.589 flat angles P-C4'-P energy: -81.860 tors. eta vs tors. theta energy: -180.991 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2135.906274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.906274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.947413 (E_RNA) where: Base-Base interactions energy: -1540.619 where: short stacking energy: -626.537 Base-Backbone interact. energy: -1.992 local terms energy: -595.336324 where: bonds (distance) C4'-P energy: -104.820 bonds (distance) P-C4' energy: -112.405 flat angles C4'-P-C4' energy: -124.407 flat angles P-C4'-P energy: -85.747 tors. eta vs tors. theta energy: -167.956 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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2073.446003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.446003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.964494 (E_RNA) where: Base-Base interactions energy: -1487.049 where: short stacking energy: -621.605 Base-Backbone interact. energy: -2.043 local terms energy: -588.873032 where: bonds (distance) C4'-P energy: -99.513 bonds (distance) P-C4' energy: -114.809 flat angles C4'-P-C4' energy: -119.481 flat angles P-C4'-P energy: -86.315 tors. eta vs tors. theta energy: -168.755 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: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2040.033119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.033119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.274868 (E_RNA) where: Base-Base interactions energy: -1466.377 where: short stacking energy: -621.449 Base-Backbone interact. energy: -1.194 local terms energy: -578.704263 where: bonds (distance) C4'-P energy: -103.365 bonds (distance) P-C4' energy: -103.914 flat angles C4'-P-C4' energy: -120.456 flat angles P-C4'-P energy: -79.165 tors. eta vs tors. theta energy: -171.804 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: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1928.486743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.486743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.643060 (E_RNA) where: Base-Base interactions energy: -1386.364 where: short stacking energy: -573.185 Base-Backbone interact. energy: -1.598 local terms energy: -545.680897 where: bonds (distance) C4'-P energy: -108.058 bonds (distance) P-C4' energy: -91.387 flat angles C4'-P-C4' energy: -114.097 flat angles P-C4'-P energy: -73.560 tors. eta vs tors. theta energy: -158.579 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1879.621402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.621402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.513663 (E_RNA) where: Base-Base interactions energy: -1341.541 where: short stacking energy: -545.282 Base-Backbone interact. energy: -1.910 local terms energy: -537.062469 where: bonds (distance) C4'-P energy: -100.061 bonds (distance) P-C4' energy: -102.836 flat angles C4'-P-C4' energy: -117.536 flat angles P-C4'-P energy: -78.793 tors. eta vs tors. theta energy: -137.837 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1855.164128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.164128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.985418 (E_RNA) where: Base-Base interactions energy: -1354.690 where: short stacking energy: -561.209 Base-Backbone interact. energy: -0.363 local terms energy: -506.932349 where: bonds (distance) C4'-P energy: -92.489 bonds (distance) P-C4' energy: -94.103 flat angles C4'-P-C4' energy: -112.869 flat angles P-C4'-P energy: -73.356 tors. eta vs tors. theta energy: -134.116 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: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1658.737636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.737636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.094527 (E_RNA) where: Base-Base interactions energy: -1187.744 where: short stacking energy: -497.971 Base-Backbone interact. energy: 0.989 local terms energy: -476.339376 where: bonds (distance) C4'-P energy: -89.074 bonds (distance) P-C4' energy: -95.335 flat angles C4'-P-C4' energy: -101.364 flat angles P-C4'-P energy: -73.027 tors. eta vs tors. theta energy: -117.540 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1614.853562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.853562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.811690 (E_RNA) where: Base-Base interactions energy: -1149.023 where: short stacking energy: -478.751 Base-Backbone interact. energy: 3.096 local terms energy: -475.884013 where: bonds (distance) C4'-P energy: -91.939 bonds (distance) P-C4' energy: -103.384 flat angles C4'-P-C4' energy: -96.955 flat angles P-C4'-P energy: -64.533 tors. eta vs tors. theta energy: -119.073 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: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1510.916703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.916703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.633084 (E_RNA) where: Base-Base interactions energy: -1103.325 where: short stacking energy: -436.630 Base-Backbone interact. energy: 1.152 local terms energy: -416.460472 where: bonds (distance) C4'-P energy: -81.357 bonds (distance) P-C4' energy: -78.702 flat angles C4'-P-C4' energy: -106.562 flat angles P-C4'-P energy: -54.247 tors. eta vs tors. theta energy: -95.593 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2225.467011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.467011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.192131 (E_RNA) where: Base-Base interactions energy: -1624.210 where: short stacking energy: -686.716 Base-Backbone interact. energy: -2.070 local terms energy: -601.912052 where: bonds (distance) C4'-P energy: -106.775 bonds (distance) P-C4' energy: -104.178 flat angles C4'-P-C4' energy: -133.103 flat angles P-C4'-P energy: -73.147 tors. eta vs tors. theta energy: -184.709 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: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2110.593737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.593737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.063803 (E_RNA) where: Base-Base interactions energy: -1504.629 where: short stacking energy: -633.709 Base-Backbone interact. energy: -2.355 local terms energy: -606.079884 where: bonds (distance) C4'-P energy: -107.426 bonds (distance) P-C4' energy: -117.674 flat angles C4'-P-C4' energy: -116.822 flat angles P-C4'-P energy: -94.871 tors. eta vs tors. theta energy: -169.287 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2077.757039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.757039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.536542 (E_RNA) where: Base-Base interactions energy: -1494.255 where: short stacking energy: -634.794 Base-Backbone interact. energy: 0.038 local terms energy: -588.320365 where: bonds (distance) C4'-P energy: -98.877 bonds (distance) P-C4' energy: -111.848 flat angles C4'-P-C4' energy: -129.417 flat angles P-C4'-P energy: -86.806 tors. eta vs tors. theta energy: -161.372 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: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2022.919020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.919020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.349210 (E_RNA) where: Base-Base interactions energy: -1445.767 where: short stacking energy: -607.289 Base-Backbone interact. energy: -2.058 local terms energy: -580.523670 where: bonds (distance) C4'-P energy: -110.010 bonds (distance) P-C4' energy: -101.126 flat angles C4'-P-C4' energy: -121.024 flat angles P-C4'-P energy: -90.188 tors. eta vs tors. theta energy: -158.176 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1953.819786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.819786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.329973 (E_RNA) where: Base-Base interactions energy: -1433.708 where: short stacking energy: -572.817 Base-Backbone interact. energy: -0.758 local terms energy: -526.863302 where: bonds (distance) C4'-P energy: -76.570 bonds (distance) P-C4' energy: -112.393 flat angles C4'-P-C4' energy: -117.407 flat angles P-C4'-P energy: -71.077 tors. eta vs tors. theta energy: -149.416 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1895.759795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.759795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.624813 (E_RNA) where: Base-Base interactions energy: -1367.760 where: short stacking energy: -561.777 Base-Backbone interact. energy: -1.869 local terms energy: -532.996275 where: bonds (distance) C4'-P energy: -91.162 bonds (distance) P-C4' energy: -88.843 flat angles C4'-P-C4' energy: -113.451 flat angles P-C4'-P energy: -69.998 tors. eta vs tors. theta energy: -169.542 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1823.649428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.649428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.752773 (E_RNA) where: Base-Base interactions energy: -1310.551 where: short stacking energy: -552.872 Base-Backbone interact. energy: -3.245 local terms energy: -511.956992 where: bonds (distance) C4'-P energy: -97.527 bonds (distance) P-C4' energy: -96.492 flat angles C4'-P-C4' energy: -114.727 flat angles P-C4'-P energy: -60.818 tors. eta vs tors. theta energy: -142.393 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: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1656.668289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.668289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.472238 (E_RNA) where: Base-Base interactions energy: -1187.739 where: short stacking energy: -485.059 Base-Backbone interact. energy: -1.223 local terms energy: -471.510584 where: bonds (distance) C4'-P energy: -84.504 bonds (distance) P-C4' energy: -103.302 flat angles C4'-P-C4' energy: -103.415 flat angles P-C4'-P energy: -59.549 tors. eta vs tors. theta energy: -120.741 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1621.109844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.109844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.000335 (E_RNA) where: Base-Base interactions energy: -1160.913 where: short stacking energy: -472.597 Base-Backbone interact. energy: 0.319 local terms energy: -465.406614 where: bonds (distance) C4'-P energy: -78.584 bonds (distance) P-C4' energy: -90.359 flat angles C4'-P-C4' energy: -117.067 flat angles P-C4'-P energy: -72.583 tors. eta vs tors. theta energy: -106.815 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: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1514.809794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.809794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.998277 (E_RNA) where: Base-Base interactions energy: -1097.973 where: short stacking energy: -447.976 Base-Backbone interact. energy: -2.594 local terms energy: -419.431149 where: bonds (distance) C4'-P energy: -82.630 bonds (distance) P-C4' energy: -74.898 flat angles C4'-P-C4' energy: -98.498 flat angles P-C4'-P energy: -60.362 tors. eta vs tors. theta energy: -103.043 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: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2237.833473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.833473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.917936 (E_RNA) where: Base-Base interactions energy: -1624.875 where: short stacking energy: -662.604 Base-Backbone interact. energy: 0.541 local terms energy: -616.583727 where: bonds (distance) C4'-P energy: -107.649 bonds (distance) P-C4' energy: -103.378 flat angles C4'-P-C4' energy: -126.719 flat angles P-C4'-P energy: -98.314 tors. eta vs tors. theta energy: -180.523 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2099.417296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.417296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.143975 (E_RNA) where: Base-Base interactions energy: -1493.526 where: short stacking energy: -606.743 Base-Backbone interact. energy: -2.398 local terms energy: -606.220273 where: bonds (distance) C4'-P energy: -111.890 bonds (distance) P-C4' energy: -104.502 flat angles C4'-P-C4' energy: -132.869 flat angles P-C4'-P energy: -93.000 tors. eta vs tors. theta energy: -163.959 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2084.698892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.698892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.090253 (E_RNA) where: Base-Base interactions energy: -1513.129 where: short stacking energy: -626.660 Base-Backbone interact. energy: -1.350 local terms energy: -576.611811 where: bonds (distance) C4'-P energy: -103.876 bonds (distance) P-C4' energy: -96.148 flat angles C4'-P-C4' energy: -129.130 flat angles P-C4'-P energy: -83.845 tors. eta vs tors. theta energy: -163.613 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2010.070748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.070748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.318432 (E_RNA) where: Base-Base interactions energy: -1422.463 where: short stacking energy: -583.401 Base-Backbone interact. energy: -3.178 local terms energy: -590.678127 where: bonds (distance) C4'-P energy: -114.236 bonds (distance) P-C4' energy: -109.257 flat angles C4'-P-C4' energy: -119.341 flat angles P-C4'-P energy: -81.506 tors. eta vs tors. theta energy: -166.338 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1951.704132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.704132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.220982 (E_RNA) where: Base-Base interactions energy: -1427.906 where: short stacking energy: -585.905 Base-Backbone interact. energy: -2.697 local terms energy: -527.617551 where: bonds (distance) C4'-P energy: -77.329 bonds (distance) P-C4' energy: -99.683 flat angles C4'-P-C4' energy: -112.153 flat angles P-C4'-P energy: -73.248 tors. eta vs tors. theta energy: -165.205 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1925.885003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.885003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.992139 (E_RNA) where: Base-Base interactions energy: -1389.378 where: short stacking energy: -570.974 Base-Backbone interact. energy: -2.211 local terms energy: -540.402592 where: bonds (distance) C4'-P energy: -89.607 bonds (distance) P-C4' energy: -105.892 flat angles C4'-P-C4' energy: -113.063 flat angles P-C4'-P energy: -77.190 tors. eta vs tors. theta energy: -154.651 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1832.344654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.344654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.135607 (E_RNA) where: Base-Base interactions energy: -1335.042 where: short stacking energy: -537.021 Base-Backbone interact. energy: -1.350 local terms energy: -500.743529 where: bonds (distance) C4'-P energy: -99.609 bonds (distance) P-C4' energy: -93.657 flat angles C4'-P-C4' energy: -106.019 flat angles P-C4'-P energy: -67.268 tors. eta vs tors. theta energy: -134.190 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1640.269800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.269800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.608985 (E_RNA) where: Base-Base interactions energy: -1186.297 where: short stacking energy: -512.750 Base-Backbone interact. energy: -3.348 local terms energy: -459.963169 where: bonds (distance) C4'-P energy: -92.862 bonds (distance) P-C4' energy: -67.911 flat angles C4'-P-C4' energy: -110.409 flat angles P-C4'-P energy: -62.285 tors. eta vs tors. theta energy: -126.496 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1621.338887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.338887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.078269 (E_RNA) where: Base-Base interactions energy: -1180.091 where: short stacking energy: -481.207 Base-Backbone interact. energy: -1.019 local terms energy: -450.968375 where: bonds (distance) C4'-P energy: -85.716 bonds (distance) P-C4' energy: -105.158 flat angles C4'-P-C4' energy: -91.139 flat angles P-C4'-P energy: -63.263 tors. eta vs tors. theta energy: -105.693 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1507.277722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.277722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.309643 (E_RNA) where: Base-Base interactions energy: -1065.608 where: short stacking energy: -466.529 Base-Backbone interact. energy: -2.167 local terms energy: -446.535390 where: bonds (distance) C4'-P energy: -81.116 bonds (distance) P-C4' energy: -75.508 flat angles C4'-P-C4' energy: -111.073 flat angles P-C4'-P energy: -54.827 tors. eta vs tors. theta energy: -124.012 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2259.535110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.535110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.912401 (E_RNA) where: Base-Base interactions energy: -1644.401 where: short stacking energy: -684.932 Base-Backbone interact. energy: -3.346 local terms energy: -613.165644 where: bonds (distance) C4'-P energy: -98.183 bonds (distance) P-C4' energy: -113.528 flat angles C4'-P-C4' energy: -136.704 flat angles P-C4'-P energy: -83.203 tors. eta vs tors. theta energy: -181.548 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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2121.869362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.869362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.979349 (E_RNA) where: Base-Base interactions energy: -1527.166 where: short stacking energy: -626.435 Base-Backbone interact. energy: -0.987 local terms energy: -596.826677 where: bonds (distance) C4'-P energy: -109.857 bonds (distance) P-C4' energy: -98.313 flat angles C4'-P-C4' energy: -125.496 flat angles P-C4'-P energy: -85.742 tors. eta vs tors. theta energy: -177.419 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2106.109599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.109599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.933832 (E_RNA) where: Base-Base interactions energy: -1508.540 where: short stacking energy: -646.390 Base-Backbone interact. energy: -1.707 local terms energy: -600.687106 where: bonds (distance) C4'-P energy: -93.432 bonds (distance) P-C4' energy: -117.296 flat angles C4'-P-C4' energy: -127.433 flat angles P-C4'-P energy: -83.176 tors. eta vs tors. theta energy: -179.350 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2010.503928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.503928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.198646 (E_RNA) where: Base-Base interactions energy: -1445.042 where: short stacking energy: -599.185 Base-Backbone interact. energy: -2.415 local terms energy: -571.741652 where: bonds (distance) C4'-P energy: -83.240 bonds (distance) P-C4' energy: -111.698 flat angles C4'-P-C4' energy: -126.036 flat angles P-C4'-P energy: -84.963 tors. eta vs tors. theta energy: -165.805 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: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1962.799273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.799273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.257113 (E_RNA) where: Base-Base interactions energy: -1397.813 where: short stacking energy: -592.395 Base-Backbone interact. energy: -1.538 local terms energy: -569.906544 where: bonds (distance) C4'-P energy: -108.415 bonds (distance) P-C4' energy: -112.745 flat angles C4'-P-C4' energy: -118.488 flat angles P-C4'-P energy: -72.494 tors. eta vs tors. theta energy: -157.765 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1912.196912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.196912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.810583 (E_RNA) where: Base-Base interactions energy: -1374.108 where: short stacking energy: -581.630 Base-Backbone interact. energy: -2.376 local terms energy: -544.326517 where: bonds (distance) C4'-P energy: -101.214 bonds (distance) P-C4' energy: -96.650 flat angles C4'-P-C4' energy: -119.351 flat angles P-C4'-P energy: -71.635 tors. eta vs tors. theta energy: -155.476 Dist. restrs. and SS energy: 8.614 (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: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1855.529072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.529072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.367509 (E_RNA) where: Base-Base interactions energy: -1330.197 where: short stacking energy: -519.245 Base-Backbone interact. energy: 0.927 local terms energy: -531.098108 where: bonds (distance) C4'-P energy: -91.934 bonds (distance) P-C4' energy: -110.154 flat angles C4'-P-C4' energy: -112.759 flat angles P-C4'-P energy: -75.182 tors. eta vs tors. theta energy: -141.069 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: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1614.222690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.222690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.138983 (E_RNA) where: Base-Base interactions energy: -1145.218 where: short stacking energy: -492.536 Base-Backbone interact. energy: -1.663 local terms energy: -478.257987 where: bonds (distance) C4'-P energy: -84.451 bonds (distance) P-C4' energy: -110.717 flat angles C4'-P-C4' energy: -106.235 flat angles P-C4'-P energy: -61.047 tors. eta vs tors. theta energy: -115.808 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1647.345634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.345634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.579047 (E_RNA) where: Base-Base interactions energy: -1189.830 where: short stacking energy: -472.785 Base-Backbone interact. energy: -0.722 local terms energy: -463.027271 where: bonds (distance) C4'-P energy: -98.254 bonds (distance) P-C4' energy: -83.030 flat angles C4'-P-C4' energy: -97.958 flat angles P-C4'-P energy: -62.030 tors. eta vs tors. theta energy: -121.755 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1480.496900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.496900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.725447 (E_RNA) where: Base-Base interactions energy: -1054.416 where: short stacking energy: -451.467 Base-Backbone interact. energy: 2.505 local terms energy: -437.814586 where: bonds (distance) C4'-P energy: -69.978 bonds (distance) P-C4' energy: -81.300 flat angles C4'-P-C4' energy: -103.450 flat angles P-C4'-P energy: -67.872 tors. eta vs tors. theta energy: -115.215 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: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2241.935759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.935759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.077245 (E_RNA) where: Base-Base interactions energy: -1610.522 where: short stacking energy: -662.857 Base-Backbone interact. energy: -1.723 local terms energy: -631.832918 where: bonds (distance) C4'-P energy: -103.696 bonds (distance) P-C4' energy: -106.077 flat angles C4'-P-C4' energy: -141.332 flat angles P-C4'-P energy: -100.458 tors. eta vs tors. theta energy: -180.270 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2149.103071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.103071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.218645 (E_RNA) where: Base-Base interactions energy: -1544.340 where: short stacking energy: -627.618 Base-Backbone interact. energy: 0.030 local terms energy: -605.908575 where: bonds (distance) C4'-P energy: -109.339 bonds (distance) P-C4' energy: -113.616 flat angles C4'-P-C4' energy: -127.236 flat angles P-C4'-P energy: -92.361 tors. eta vs tors. theta energy: -163.357 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2094.243791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.243791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.534574 (E_RNA) where: Base-Base interactions energy: -1516.023 where: short stacking energy: -619.079 Base-Backbone interact. energy: -3.322 local terms energy: -582.189329 where: bonds (distance) C4'-P energy: -95.221 bonds (distance) P-C4' energy: -105.889 flat angles C4'-P-C4' energy: -133.765 flat angles P-C4'-P energy: -85.820 tors. eta vs tors. theta energy: -161.495 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2014.669564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.669564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.172417 (E_RNA) where: Base-Base interactions energy: -1453.106 where: short stacking energy: -622.700 Base-Backbone interact. energy: -2.002 local terms energy: -568.064778 where: bonds (distance) C4'-P energy: -96.743 bonds (distance) P-C4' energy: -98.611 flat angles C4'-P-C4' energy: -132.826 flat angles P-C4'-P energy: -73.438 tors. eta vs tors. theta energy: -166.448 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: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1966.692670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.692670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.081536 (E_RNA) where: Base-Base interactions energy: -1441.629 where: short stacking energy: -610.029 Base-Backbone interact. energy: -2.341 local terms energy: -528.111766 where: bonds (distance) C4'-P energy: -80.776 bonds (distance) P-C4' energy: -89.720 flat angles C4'-P-C4' energy: -122.682 flat angles P-C4'-P energy: -78.531 tors. eta vs tors. theta energy: -156.403 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1896.634027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.634027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.790691 (E_RNA) where: Base-Base interactions energy: -1355.456 where: short stacking energy: -539.921 Base-Backbone interact. energy: 1.730 local terms energy: -549.064607 where: bonds (distance) C4'-P energy: -91.594 bonds (distance) P-C4' energy: -113.570 flat angles C4'-P-C4' energy: -114.384 flat angles P-C4'-P energy: -72.255 tors. eta vs tors. theta energy: -157.262 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1851.498788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.498788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.549923 (E_RNA) where: Base-Base interactions energy: -1356.266 where: short stacking energy: -560.693 Base-Backbone interact. energy: -1.503 local terms energy: -496.780896 where: bonds (distance) C4'-P energy: -86.739 bonds (distance) P-C4' energy: -103.807 flat angles C4'-P-C4' energy: -102.980 flat angles P-C4'-P energy: -72.339 tors. eta vs tors. theta energy: -130.917 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: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1674.457828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.457828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.876079 (E_RNA) where: Base-Base interactions energy: -1228.136 where: short stacking energy: -496.755 Base-Backbone interact. energy: -3.322 local terms energy: -450.417791 where: bonds (distance) C4'-P energy: -80.846 bonds (distance) P-C4' energy: -85.368 flat angles C4'-P-C4' energy: -102.475 flat angles P-C4'-P energy: -61.228 tors. eta vs tors. theta energy: -120.502 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: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1664.275191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.275191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.367190 (E_RNA) where: Base-Base interactions energy: -1197.685 where: short stacking energy: -483.968 Base-Backbone interact. energy: 4.722 local terms energy: -474.404558 where: bonds (distance) C4'-P energy: -94.218 bonds (distance) P-C4' energy: -83.959 flat angles C4'-P-C4' energy: -113.927 flat angles P-C4'-P energy: -59.706 tors. eta vs tors. theta energy: -122.595 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1471.837970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.837970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.168029 (E_RNA) where: Base-Base interactions energy: -1060.735 where: short stacking energy: -437.870 Base-Backbone interact. energy: -3.923 local terms energy: -417.509260 where: bonds (distance) C4'-P energy: -68.940 bonds (distance) P-C4' energy: -86.076 flat angles C4'-P-C4' energy: -97.097 flat angles P-C4'-P energy: -65.001 tors. eta vs tors. theta energy: -100.395 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: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2225.479466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.479466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.787119 (E_RNA) where: Base-Base interactions energy: -1606.773 where: short stacking energy: -685.776 Base-Backbone interact. energy: -2.389 local terms energy: -618.625079 where: bonds (distance) C4'-P energy: -108.787 bonds (distance) P-C4' energy: -102.398 flat angles C4'-P-C4' energy: -134.090 flat angles P-C4'-P energy: -85.515 tors. eta vs tors. theta energy: -187.835 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2130.861887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.861887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.493320 (E_RNA) where: Base-Base interactions energy: -1526.047 where: short stacking energy: -608.596 Base-Backbone interact. energy: -1.965 local terms energy: -605.481278 where: bonds (distance) C4'-P energy: -110.489 bonds (distance) P-C4' energy: -110.043 flat angles C4'-P-C4' energy: -130.933 flat angles P-C4'-P energy: -90.557 tors. eta vs tors. theta energy: -163.460 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2098.298217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.298217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.276084 (E_RNA) where: Base-Base interactions energy: -1505.760 where: short stacking energy: -635.295 Base-Backbone interact. energy: 0.375 local terms energy: -596.891123 where: bonds (distance) C4'-P energy: -101.144 bonds (distance) P-C4' energy: -112.267 flat angles C4'-P-C4' energy: -133.406 flat angles P-C4'-P energy: -79.613 tors. eta vs tors. theta energy: -170.461 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1967.907281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.907281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.927425 (E_RNA) where: Base-Base interactions energy: -1421.539 where: short stacking energy: -593.730 Base-Backbone interact. energy: 0.684 local terms energy: -561.072363 where: bonds (distance) C4'-P energy: -115.636 bonds (distance) P-C4' energy: -100.416 flat angles C4'-P-C4' energy: -102.908 flat angles P-C4'-P energy: -92.147 tors. eta vs tors. theta energy: -149.965 Dist. restrs. and SS energy: 14.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1976.050805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.050805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.351146 (E_RNA) where: Base-Base interactions energy: -1433.211 where: short stacking energy: -606.421 Base-Backbone interact. energy: -0.741 local terms energy: -550.399725 where: bonds (distance) C4'-P energy: -92.963 bonds (distance) P-C4' energy: -98.945 flat angles C4'-P-C4' energy: -123.416 flat angles P-C4'-P energy: -73.414 tors. eta vs tors. theta energy: -161.662 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1902.724111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.724111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.019731 (E_RNA) where: Base-Base interactions energy: -1376.261 where: short stacking energy: -550.072 Base-Backbone interact. energy: -2.374 local terms energy: -529.384670 where: bonds (distance) C4'-P energy: -89.188 bonds (distance) P-C4' energy: -104.065 flat angles C4'-P-C4' energy: -110.465 flat angles P-C4'-P energy: -73.265 tors. eta vs tors. theta energy: -152.401 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1846.539287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.539287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.670415 (E_RNA) where: Base-Base interactions energy: -1354.367 where: short stacking energy: -564.290 Base-Backbone interact. energy: 1.252 local terms energy: -495.555093 where: bonds (distance) C4'-P energy: -91.754 bonds (distance) P-C4' energy: -96.317 flat angles C4'-P-C4' energy: -104.956 flat angles P-C4'-P energy: -68.025 tors. eta vs tors. theta energy: -134.503 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: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1698.648927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.648927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.110913 (E_RNA) where: Base-Base interactions energy: -1230.993 where: short stacking energy: -496.089 Base-Backbone interact. energy: -1.282 local terms energy: -468.836183 where: bonds (distance) C4'-P energy: -99.339 bonds (distance) P-C4' energy: -94.988 flat angles C4'-P-C4' energy: -112.974 flat angles P-C4'-P energy: -57.935 tors. eta vs tors. theta energy: -103.600 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1605.144561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.144561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.313849 (E_RNA) where: Base-Base interactions energy: -1154.677 where: short stacking energy: -482.337 Base-Backbone interact. energy: -0.715 local terms energy: -456.921856 where: bonds (distance) C4'-P energy: -75.363 bonds (distance) P-C4' energy: -98.579 flat angles C4'-P-C4' energy: -98.864 flat angles P-C4'-P energy: -64.352 tors. eta vs tors. theta energy: -119.765 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: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1523.809196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.809196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.772672 (E_RNA) where: Base-Base interactions energy: -1098.523 where: short stacking energy: -471.900 Base-Backbone interact. energy: -0.602 local terms energy: -432.647482 where: bonds (distance) C4'-P energy: -81.266 bonds (distance) P-C4' energy: -70.027 flat angles C4'-P-C4' energy: -104.617 flat angles P-C4'-P energy: -53.330 tors. eta vs tors. theta energy: -123.407 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2254.994416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.994416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.970606 (E_RNA) where: Base-Base interactions energy: -1599.219 where: short stacking energy: -686.441 Base-Backbone interact. energy: 0.120 local terms energy: -659.872113 where: bonds (distance) C4'-P energy: -109.864 bonds (distance) P-C4' energy: -118.632 flat angles C4'-P-C4' energy: -131.960 flat angles P-C4'-P energy: -102.205 tors. eta vs tors. theta energy: -197.211 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2122.518951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.518951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.922830 (E_RNA) where: Base-Base interactions energy: -1530.338 where: short stacking energy: -605.390 Base-Backbone interact. energy: -1.819 local terms energy: -591.766201 where: bonds (distance) C4'-P energy: -100.105 bonds (distance) P-C4' energy: -116.926 flat angles C4'-P-C4' energy: -128.290 flat angles P-C4'-P energy: -85.692 tors. eta vs tors. theta energy: -160.753 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2078.533404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.533404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.564166 (E_RNA) where: Base-Base interactions energy: -1495.039 where: short stacking energy: -621.749 Base-Backbone interact. energy: -1.928 local terms energy: -586.597459 where: bonds (distance) C4'-P energy: -103.593 bonds (distance) P-C4' energy: -100.762 flat angles C4'-P-C4' energy: -131.320 flat angles P-C4'-P energy: -72.275 tors. eta vs tors. theta energy: -178.648 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2005.285721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.285721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.814523 (E_RNA) where: Base-Base interactions energy: -1451.523 where: short stacking energy: -613.909 Base-Backbone interact. energy: -1.089 local terms energy: -560.201638 where: bonds (distance) C4'-P energy: -86.998 bonds (distance) P-C4' energy: -103.201 flat angles C4'-P-C4' energy: -134.073 flat angles P-C4'-P energy: -72.211 tors. eta vs tors. theta energy: -163.719 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1955.051635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.051635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.466047 (E_RNA) where: Base-Base interactions energy: -1409.559 where: short stacking energy: -573.030 Base-Backbone interact. energy: -3.345 local terms energy: -549.562053 where: bonds (distance) C4'-P energy: -86.565 bonds (distance) P-C4' energy: -120.662 flat angles C4'-P-C4' energy: -112.234 flat angles P-C4'-P energy: -77.342 tors. eta vs tors. theta energy: -152.759 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1878.588740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.588740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.101111 (E_RNA) where: Base-Base interactions energy: -1350.382 where: short stacking energy: -582.376 Base-Backbone interact. energy: -1.167 local terms energy: -533.551556 where: bonds (distance) C4'-P energy: -84.888 bonds (distance) P-C4' energy: -98.282 flat angles C4'-P-C4' energy: -114.252 flat angles P-C4'-P energy: -80.617 tors. eta vs tors. theta energy: -155.512 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1847.776431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.776431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.768342 (E_RNA) where: Base-Base interactions energy: -1364.422 where: short stacking energy: -564.455 Base-Backbone interact. energy: -1.000 local terms energy: -484.346136 where: bonds (distance) C4'-P energy: -68.411 bonds (distance) P-C4' energy: -79.248 flat angles C4'-P-C4' energy: -123.181 flat angles P-C4'-P energy: -69.359 tors. eta vs tors. theta energy: -144.147 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1688.342657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.342657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.445522 (E_RNA) where: Base-Base interactions energy: -1232.013 where: short stacking energy: -498.917 Base-Backbone interact. energy: -3.892 local terms energy: -459.540627 where: bonds (distance) C4'-P energy: -99.022 bonds (distance) P-C4' energy: -87.934 flat angles C4'-P-C4' energy: -100.326 flat angles P-C4'-P energy: -54.263 tors. eta vs tors. theta energy: -117.996 Dist. restrs. and SS energy: 7.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1569.749511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.749511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.065287 (E_RNA) where: Base-Base interactions energy: -1118.065 where: short stacking energy: -469.505 Base-Backbone interact. energy: -1.981 local terms energy: -458.018730 where: bonds (distance) C4'-P energy: -92.270 bonds (distance) P-C4' energy: -80.828 flat angles C4'-P-C4' energy: -100.962 flat angles P-C4'-P energy: -62.227 tors. eta vs tors. theta energy: -121.731 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1568.161103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.161103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.927398 (E_RNA) where: Base-Base interactions energy: -1134.504 where: short stacking energy: -459.118 Base-Backbone interact. energy: -1.226 local terms energy: -455.197309 where: bonds (distance) C4'-P energy: -85.661 bonds (distance) P-C4' energy: -87.460 flat angles C4'-P-C4' energy: -94.208 flat angles P-C4'-P energy: -72.916 tors. eta vs tors. theta energy: -114.952 Dist. restrs. and SS energy: 22.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2241.598322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.598322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.974111 (E_RNA) where: Base-Base interactions energy: -1614.992 where: short stacking energy: -667.425 Base-Backbone interact. energy: 0.165 local terms energy: -628.147374 where: bonds (distance) C4'-P energy: -103.257 bonds (distance) P-C4' energy: -117.374 flat angles C4'-P-C4' energy: -134.135 flat angles P-C4'-P energy: -87.597 tors. eta vs tors. theta energy: -185.785 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2131.632360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.632360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.708921 (E_RNA) where: Base-Base interactions energy: -1540.428 where: short stacking energy: -651.654 Base-Backbone interact. energy: 1.305 local terms energy: -597.585353 where: bonds (distance) C4'-P energy: -106.324 bonds (distance) P-C4' energy: -102.530 flat angles C4'-P-C4' energy: -129.088 flat angles P-C4'-P energy: -84.759 tors. eta vs tors. theta energy: -174.884 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2114.334438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.334438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.984037 (E_RNA) where: Base-Base interactions energy: -1529.361 where: short stacking energy: -649.511 Base-Backbone interact. energy: -0.593 local terms energy: -586.029340 where: bonds (distance) C4'-P energy: -112.766 bonds (distance) P-C4' energy: -101.581 flat angles C4'-P-C4' energy: -128.885 flat angles P-C4'-P energy: -79.105 tors. eta vs tors. theta energy: -163.692 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: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2042.061234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.061234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.936781 (E_RNA) where: Base-Base interactions energy: -1485.732 where: short stacking energy: -638.687 Base-Backbone interact. energy: -3.136 local terms energy: -562.069079 where: bonds (distance) C4'-P energy: -91.318 bonds (distance) P-C4' energy: -96.635 flat angles C4'-P-C4' energy: -116.916 flat angles P-C4'-P energy: -74.899 tors. eta vs tors. theta energy: -182.301 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1987.444997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.444997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.766460 (E_RNA) where: Base-Base interactions energy: -1446.996 where: short stacking energy: -573.831 Base-Backbone interact. energy: 0.735 local terms energy: -546.505389 where: bonds (distance) C4'-P energy: -103.601 bonds (distance) P-C4' energy: -89.685 flat angles C4'-P-C4' energy: -118.111 flat angles P-C4'-P energy: -82.634 tors. eta vs tors. theta energy: -152.475 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1871.831553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.831553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.162862 (E_RNA) where: Base-Base interactions energy: -1357.083 where: short stacking energy: -546.184 Base-Backbone interact. energy: -1.645 local terms energy: -516.434687 where: bonds (distance) C4'-P energy: -91.913 bonds (distance) P-C4' energy: -100.970 flat angles C4'-P-C4' energy: -110.278 flat angles P-C4'-P energy: -68.481 tors. eta vs tors. theta energy: -144.793 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1820.594567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.594567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.527833 (E_RNA) where: Base-Base interactions energy: -1324.121 where: short stacking energy: -554.922 Base-Backbone interact. energy: 3.079 local terms energy: -501.486187 where: bonds (distance) C4'-P energy: -89.039 bonds (distance) P-C4' energy: -99.270 flat angles C4'-P-C4' energy: -107.972 flat angles P-C4'-P energy: -67.883 tors. eta vs tors. theta energy: -137.321 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1595.326201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.326201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.675272 (E_RNA) where: Base-Base interactions energy: -1150.788 where: short stacking energy: -476.422 Base-Backbone interact. energy: -2.461 local terms energy: -446.425648 where: bonds (distance) C4'-P energy: -100.035 bonds (distance) P-C4' energy: -78.402 flat angles C4'-P-C4' energy: -87.879 flat angles P-C4'-P energy: -63.292 tors. eta vs tors. theta energy: -116.818 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1658.861244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.861244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.275439 (E_RNA) where: Base-Base interactions energy: -1203.406 where: short stacking energy: -477.141 Base-Backbone interact. energy: -0.305 local terms energy: -461.564293 where: bonds (distance) C4'-P energy: -71.644 bonds (distance) P-C4' energy: -89.990 flat angles C4'-P-C4' energy: -112.146 flat angles P-C4'-P energy: -64.652 tors. eta vs tors. theta energy: -123.132 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: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1559.572975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.572975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.104102 (E_RNA) where: Base-Base interactions energy: -1126.019 where: short stacking energy: -444.979 Base-Backbone interact. energy: 2.535 local terms energy: -447.619940 where: bonds (distance) C4'-P energy: -81.703 bonds (distance) P-C4' energy: -94.179 flat angles C4'-P-C4' energy: -96.338 flat angles P-C4'-P energy: -68.090 tors. eta vs tors. theta energy: -107.310 Dist. restrs. and SS energy: 11.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2241.099524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.099524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.633909 (E_RNA) where: Base-Base interactions energy: -1608.497 where: short stacking energy: -659.807 Base-Backbone interact. energy: -1.353 local terms energy: -634.783568 where: bonds (distance) C4'-P energy: -116.560 bonds (distance) P-C4' energy: -120.727 flat angles C4'-P-C4' energy: -133.065 flat angles P-C4'-P energy: -83.705 tors. eta vs tors. theta energy: -180.727 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: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2142.547510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.547510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.360943 (E_RNA) where: Base-Base interactions energy: -1550.318 where: short stacking energy: -654.814 Base-Backbone interact. energy: -2.052 local terms energy: -594.991287 where: bonds (distance) C4'-P energy: -102.035 bonds (distance) P-C4' energy: -102.473 flat angles C4'-P-C4' energy: -125.085 flat angles P-C4'-P energy: -80.073 tors. eta vs tors. theta energy: -185.325 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: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2087.658272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.658272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.606461 (E_RNA) where: Base-Base interactions energy: -1520.678 where: short stacking energy: -613.604 Base-Backbone interact. energy: -3.742 local terms energy: -570.186714 where: bonds (distance) C4'-P energy: -106.783 bonds (distance) P-C4' energy: -95.033 flat angles C4'-P-C4' energy: -130.795 flat angles P-C4'-P energy: -65.365 tors. eta vs tors. theta energy: -172.212 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2048.756684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.756684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.892630 (E_RNA) where: Base-Base interactions energy: -1477.687 where: short stacking energy: -598.641 Base-Backbone interact. energy: 0.345 local terms energy: -572.550849 where: bonds (distance) C4'-P energy: -102.341 bonds (distance) P-C4' energy: -104.780 flat angles C4'-P-C4' energy: -121.902 flat angles P-C4'-P energy: -80.321 tors. eta vs tors. theta energy: -163.208 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1946.025493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.025493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.368214 (E_RNA) where: Base-Base interactions energy: -1399.842 where: short stacking energy: -576.984 Base-Backbone interact. energy: 3.589 local terms energy: -552.114896 where: bonds (distance) C4'-P energy: -94.368 bonds (distance) P-C4' energy: -103.364 flat angles C4'-P-C4' energy: -119.818 flat angles P-C4'-P energy: -82.941 tors. eta vs tors. theta energy: -151.626 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: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1938.234028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.234028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.891799 (E_RNA) where: Base-Base interactions energy: -1408.837 where: short stacking energy: -598.375 Base-Backbone interact. energy: 1.018 local terms energy: -539.072792 where: bonds (distance) C4'-P energy: -89.860 bonds (distance) P-C4' energy: -95.485 flat angles C4'-P-C4' energy: -120.626 flat angles P-C4'-P energy: -69.284 tors. eta vs tors. theta energy: -163.818 Dist. restrs. and SS energy: 8.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1824.360771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.360771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.860804 (E_RNA) where: Base-Base interactions energy: -1318.409 where: short stacking energy: -537.093 Base-Backbone interact. energy: -1.386 local terms energy: -506.066719 where: bonds (distance) C4'-P energy: -69.580 bonds (distance) P-C4' energy: -111.035 flat angles C4'-P-C4' energy: -123.929 flat angles P-C4'-P energy: -65.956 tors. eta vs tors. theta energy: -135.567 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1651.444580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.444580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.977747 (E_RNA) where: Base-Base interactions energy: -1200.167 where: short stacking energy: -502.465 Base-Backbone interact. energy: -2.674 local terms energy: -452.137203 where: bonds (distance) C4'-P energy: -87.908 bonds (distance) P-C4' energy: -86.534 flat angles C4'-P-C4' energy: -97.981 flat angles P-C4'-P energy: -72.209 tors. eta vs tors. theta energy: -107.505 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: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1605.663653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.663653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.368509 (E_RNA) where: Base-Base interactions energy: -1166.697 where: short stacking energy: -511.916 Base-Backbone interact. energy: -0.373 local terms energy: -448.298600 where: bonds (distance) C4'-P energy: -83.432 bonds (distance) P-C4' energy: -89.323 flat angles C4'-P-C4' energy: -102.722 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -132.178 Dist. restrs. and SS energy: 9.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1551.988879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.988879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.639219 (E_RNA) where: Base-Base interactions energy: -1141.939 where: short stacking energy: -469.430 Base-Backbone interact. energy: 2.088 local terms energy: -421.788746 where: bonds (distance) C4'-P energy: -90.784 bonds (distance) P-C4' energy: -85.988 flat angles C4'-P-C4' energy: -83.532 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -111.156 Dist. restrs. and SS energy: 9.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2246.391486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.391486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.017260 (E_RNA) where: Base-Base interactions energy: -1589.858 where: short stacking energy: -690.958 Base-Backbone interact. energy: -3.319 local terms energy: -656.839842 where: bonds (distance) C4'-P energy: -108.893 bonds (distance) P-C4' energy: -124.349 flat angles C4'-P-C4' energy: -136.069 flat angles P-C4'-P energy: -97.206 tors. eta vs tors. theta energy: -190.323 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2130.989834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.989834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.767870 (E_RNA) where: Base-Base interactions energy: -1526.805 where: short stacking energy: -632.785 Base-Backbone interact. energy: -0.917 local terms energy: -608.044985 where: bonds (distance) C4'-P energy: -106.950 bonds (distance) P-C4' energy: -116.523 flat angles C4'-P-C4' energy: -132.617 flat angles P-C4'-P energy: -78.916 tors. eta vs tors. theta energy: -173.039 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2073.557912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.557912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.160581 (E_RNA) where: Base-Base interactions energy: -1487.630 where: short stacking energy: -616.787 Base-Backbone interact. energy: -2.957 local terms energy: -589.573685 where: bonds (distance) C4'-P energy: -97.037 bonds (distance) P-C4' energy: -114.081 flat angles C4'-P-C4' energy: -130.598 flat angles P-C4'-P energy: -83.317 tors. eta vs tors. theta energy: -164.540 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: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2032.150895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.150895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.444757 (E_RNA) where: Base-Base interactions energy: -1460.752 where: short stacking energy: -587.749 Base-Backbone interact. energy: -3.152 local terms energy: -570.540744 where: bonds (distance) C4'-P energy: -108.824 bonds (distance) P-C4' energy: -89.058 flat angles C4'-P-C4' energy: -125.319 flat angles P-C4'-P energy: -87.515 tors. eta vs tors. theta energy: -159.824 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1942.100785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.100785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.221659 (E_RNA) where: Base-Base interactions energy: -1408.778 where: short stacking energy: -558.676 Base-Backbone interact. energy: -2.251 local terms energy: -537.192929 where: bonds (distance) C4'-P energy: -92.315 bonds (distance) P-C4' energy: -94.326 flat angles C4'-P-C4' energy: -124.006 flat angles P-C4'-P energy: -74.171 tors. eta vs tors. theta energy: -152.375 Dist. restrs. and SS energy: 6.121 (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: 409 Temperature: 1.150000 Total energy: -1891.651098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.651098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.127820 (E_RNA) where: Base-Base interactions energy: -1374.411 where: short stacking energy: -562.456 Base-Backbone interact. energy: -3.045 local terms energy: -516.672250 where: bonds (distance) C4'-P energy: -86.598 bonds (distance) P-C4' energy: -102.760 flat angles C4'-P-C4' energy: -116.283 flat angles P-C4'-P energy: -57.229 tors. eta vs tors. theta energy: -153.803 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1814.737356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.737356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.746699 (E_RNA) where: Base-Base interactions energy: -1325.483 where: short stacking energy: -543.175 Base-Backbone interact. energy: -1.427 local terms energy: -490.836853 where: bonds (distance) C4'-P energy: -103.193 bonds (distance) P-C4' energy: -79.771 flat angles C4'-P-C4' energy: -111.488 flat angles P-C4'-P energy: -62.539 tors. eta vs tors. theta energy: -133.846 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1671.354971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.354971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.001567 (E_RNA) where: Base-Base interactions energy: -1175.623 where: short stacking energy: -522.826 Base-Backbone interact. energy: -3.007 local terms energy: -500.371855 where: bonds (distance) C4'-P energy: -95.294 bonds (distance) P-C4' energy: -89.271 flat angles C4'-P-C4' energy: -120.979 flat angles P-C4'-P energy: -66.284 tors. eta vs tors. theta energy: -128.544 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1540.208148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.208148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.398509 (E_RNA) where: Base-Base interactions energy: -1099.143 where: short stacking energy: -446.087 Base-Backbone interact. energy: -1.648 local terms energy: -449.607201 where: bonds (distance) C4'-P energy: -89.668 bonds (distance) P-C4' energy: -93.681 flat angles C4'-P-C4' energy: -99.465 flat angles P-C4'-P energy: -61.994 tors. eta vs tors. theta energy: -104.800 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: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1581.274594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.274594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.013815 (E_RNA) where: Base-Base interactions energy: -1155.713 where: short stacking energy: -497.904 Base-Backbone interact. energy: -2.374 local terms energy: -431.926156 where: bonds (distance) C4'-P energy: -76.278 bonds (distance) P-C4' energy: -79.354 flat angles C4'-P-C4' energy: -102.038 flat angles P-C4'-P energy: -57.247 tors. eta vs tors. theta energy: -117.010 Dist. restrs. and SS energy: 8.739 (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: 410 Temperature: 0.900000 Total energy: -2244.742950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.742950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.581676 (E_RNA) where: Base-Base interactions energy: -1588.875 where: short stacking energy: -687.149 Base-Backbone interact. energy: -1.778 local terms energy: -656.928478 where: bonds (distance) C4'-P energy: -119.358 bonds (distance) P-C4' energy: -114.588 flat angles C4'-P-C4' energy: -133.487 flat angles P-C4'-P energy: -87.880 tors. eta vs tors. theta energy: -201.615 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2120.819915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.819915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.067916 (E_RNA) where: Base-Base interactions energy: -1534.545 where: short stacking energy: -649.757 Base-Backbone interact. energy: -3.310 local terms energy: -590.213022 where: bonds (distance) C4'-P energy: -100.753 bonds (distance) P-C4' energy: -105.439 flat angles C4'-P-C4' energy: -120.756 flat angles P-C4'-P energy: -90.925 tors. eta vs tors. theta energy: -172.339 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2087.560262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.560262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.066192 (E_RNA) where: Base-Base interactions energy: -1521.413 where: short stacking energy: -603.992 Base-Backbone interact. energy: -2.221 local terms energy: -564.431971 where: bonds (distance) C4'-P energy: -100.610 bonds (distance) P-C4' energy: -104.796 flat angles C4'-P-C4' energy: -124.694 flat angles P-C4'-P energy: -69.601 tors. eta vs tors. theta energy: -164.732 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2023.169254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.169254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.391039 (E_RNA) where: Base-Base interactions energy: -1447.901 where: short stacking energy: -602.231 Base-Backbone interact. energy: 2.751 local terms energy: -588.240919 where: bonds (distance) C4'-P energy: -103.167 bonds (distance) P-C4' energy: -107.215 flat angles C4'-P-C4' energy: -127.685 flat angles P-C4'-P energy: -87.499 tors. eta vs tors. theta energy: -162.675 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1955.964880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.964880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.946037 (E_RNA) where: Base-Base interactions energy: -1418.606 where: short stacking energy: -593.448 Base-Backbone interact. energy: -0.671 local terms energy: -541.668740 where: bonds (distance) C4'-P energy: -91.240 bonds (distance) P-C4' energy: -98.685 flat angles C4'-P-C4' energy: -110.855 flat angles P-C4'-P energy: -72.612 tors. eta vs tors. theta energy: -168.277 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1918.740590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.740590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.132943 (E_RNA) where: Base-Base interactions energy: -1387.131 where: short stacking energy: -580.609 Base-Backbone interact. energy: -3.422 local terms energy: -531.579458 where: bonds (distance) C4'-P energy: -88.679 bonds (distance) P-C4' energy: -111.378 flat angles C4'-P-C4' energy: -112.849 flat angles P-C4'-P energy: -66.173 tors. eta vs tors. theta energy: -152.500 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: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1882.533067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.533067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.695869 (E_RNA) where: Base-Base interactions energy: -1364.409 where: short stacking energy: -568.065 Base-Backbone interact. energy: 1.294 local terms energy: -529.581328 where: bonds (distance) C4'-P energy: -90.764 bonds (distance) P-C4' energy: -97.754 flat angles C4'-P-C4' energy: -113.849 flat angles P-C4'-P energy: -77.760 tors. eta vs tors. theta energy: -149.455 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1614.738205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.738205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.895803 (E_RNA) where: Base-Base interactions energy: -1157.595 where: short stacking energy: -483.214 Base-Backbone interact. energy: 0.330 local terms energy: -462.631440 where: bonds (distance) C4'-P energy: -76.870 bonds (distance) P-C4' energy: -99.480 flat angles C4'-P-C4' energy: -107.795 flat angles P-C4'-P energy: -64.012 tors. eta vs tors. theta energy: -114.474 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1640.009736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.009736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.196787 (E_RNA) where: Base-Base interactions energy: -1211.261 where: short stacking energy: -489.221 Base-Backbone interact. energy: 0.609 local terms energy: -435.545042 where: bonds (distance) C4'-P energy: -98.996 bonds (distance) P-C4' energy: -90.274 flat angles C4'-P-C4' energy: -99.460 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -107.214 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1494.059182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.059182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.964888 (E_RNA) where: Base-Base interactions energy: -1112.490 where: short stacking energy: -438.038 Base-Backbone interact. energy: 0.661 local terms energy: -396.135106 where: bonds (distance) C4'-P energy: -71.121 bonds (distance) P-C4' energy: -78.172 flat angles C4'-P-C4' energy: -103.098 flat angles P-C4'-P energy: -60.180 tors. eta vs tors. theta energy: -83.564 Dist. restrs. and SS energy: 13.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2267.473012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.473012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.794397 (E_RNA) where: Base-Base interactions energy: -1622.027 where: short stacking energy: -696.717 Base-Backbone interact. energy: -1.933 local terms energy: -645.834355 where: bonds (distance) C4'-P energy: -114.575 bonds (distance) P-C4' energy: -111.038 flat angles C4'-P-C4' energy: -144.370 flat angles P-C4'-P energy: -88.760 tors. eta vs tors. theta energy: -187.091 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: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2112.469183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.469183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.573916 (E_RNA) where: Base-Base interactions energy: -1527.522 where: short stacking energy: -657.191 Base-Backbone interact. energy: -3.449 local terms energy: -587.602135 where: bonds (distance) C4'-P energy: -81.526 bonds (distance) P-C4' energy: -107.500 flat angles C4'-P-C4' energy: -125.368 flat angles P-C4'-P energy: -93.698 tors. eta vs tors. theta energy: -179.510 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2066.448352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.448352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.401350 (E_RNA) where: Base-Base interactions energy: -1484.306 where: short stacking energy: -612.874 Base-Backbone interact. energy: -2.764 local terms energy: -581.331995 where: bonds (distance) C4'-P energy: -93.837 bonds (distance) P-C4' energy: -111.057 flat angles C4'-P-C4' energy: -129.410 flat angles P-C4'-P energy: -81.674 tors. eta vs tors. theta energy: -165.354 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2016.034080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.034080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.611687 (E_RNA) where: Base-Base interactions energy: -1454.489 where: short stacking energy: -602.386 Base-Backbone interact. energy: -1.681 local terms energy: -568.441804 where: bonds (distance) C4'-P energy: -100.418 bonds (distance) P-C4' energy: -104.956 flat angles C4'-P-C4' energy: -126.390 flat angles P-C4'-P energy: -85.539 tors. eta vs tors. theta energy: -151.140 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1974.328370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.328370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.726394 (E_RNA) where: Base-Base interactions energy: -1419.245 where: short stacking energy: -577.849 Base-Backbone interact. energy: -2.183 local terms energy: -562.298297 where: bonds (distance) C4'-P energy: -98.372 bonds (distance) P-C4' energy: -100.643 flat angles C4'-P-C4' energy: -127.716 flat angles P-C4'-P energy: -69.048 tors. eta vs tors. theta energy: -166.520 Dist. restrs. and SS energy: 9.398 (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: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1912.460991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.460991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.601534 (E_RNA) where: Base-Base interactions energy: -1378.149 where: short stacking energy: -555.913 Base-Backbone interact. energy: -1.371 local terms energy: -539.081104 where: bonds (distance) C4'-P energy: -89.785 bonds (distance) P-C4' energy: -109.173 flat angles C4'-P-C4' energy: -114.917 flat angles P-C4'-P energy: -77.473 tors. eta vs tors. theta energy: -147.734 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1850.437651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.437651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.282737 (E_RNA) where: Base-Base interactions energy: -1344.135 where: short stacking energy: -558.464 Base-Backbone interact. energy: -0.657 local terms energy: -518.490642 where: bonds (distance) C4'-P energy: -108.865 bonds (distance) P-C4' energy: -84.260 flat angles C4'-P-C4' energy: -120.301 flat angles P-C4'-P energy: -72.640 tors. eta vs tors. theta energy: -132.425 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: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1649.062535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.062535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.501983 (E_RNA) where: Base-Base interactions energy: -1193.950 where: short stacking energy: -488.699 Base-Backbone interact. energy: -1.663 local terms energy: -458.888311 where: bonds (distance) C4'-P energy: -87.380 bonds (distance) P-C4' energy: -93.062 flat angles C4'-P-C4' energy: -101.690 flat angles P-C4'-P energy: -64.690 tors. eta vs tors. theta energy: -112.067 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1604.200215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.200215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.104674 (E_RNA) where: Base-Base interactions energy: -1183.401 where: short stacking energy: -499.107 Base-Backbone interact. energy: -0.505 local terms energy: -424.199105 where: bonds (distance) C4'-P energy: -79.302 bonds (distance) P-C4' energy: -84.809 flat angles C4'-P-C4' energy: -99.578 flat angles P-C4'-P energy: -52.136 tors. eta vs tors. theta energy: -108.375 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1511.349409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.349409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.796799 (E_RNA) where: Base-Base interactions energy: -1092.524 where: short stacking energy: -449.945 Base-Backbone interact. energy: 2.268 local terms energy: -433.540262 where: bonds (distance) C4'-P energy: -83.938 bonds (distance) P-C4' energy: -92.949 flat angles C4'-P-C4' energy: -95.932 flat angles P-C4'-P energy: -53.404 tors. eta vs tors. theta energy: -107.317 Dist. restrs. and SS energy: 12.447 (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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2243.227810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.227810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.385194 (E_RNA) where: Base-Base interactions energy: -1613.203 where: short stacking energy: -685.226 Base-Backbone interact. energy: -3.185 local terms energy: -630.996973 where: bonds (distance) C4'-P energy: -121.997 bonds (distance) P-C4' energy: -109.376 flat angles C4'-P-C4' energy: -124.963 flat angles P-C4'-P energy: -82.363 tors. eta vs tors. theta energy: -192.296 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2122.350252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.350252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.826555 (E_RNA) where: Base-Base interactions energy: -1528.004 where: short stacking energy: -649.045 Base-Backbone interact. energy: -2.993 local terms energy: -597.829099 where: bonds (distance) C4'-P energy: -99.674 bonds (distance) P-C4' energy: -102.326 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -85.279 tors. eta vs tors. theta energy: -178.390 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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2067.588927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.588927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.839502 (E_RNA) where: Base-Base interactions energy: -1513.236 where: short stacking energy: -636.596 Base-Backbone interact. energy: -1.500 local terms energy: -554.102868 where: bonds (distance) C4'-P energy: -96.658 bonds (distance) P-C4' energy: -99.933 flat angles C4'-P-C4' energy: -113.489 flat angles P-C4'-P energy: -73.763 tors. eta vs tors. theta energy: -170.260 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1991.827995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.827995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.429239 (E_RNA) where: Base-Base interactions energy: -1449.987 where: short stacking energy: -593.896 Base-Backbone interact. energy: 0.825 local terms energy: -551.267120 where: bonds (distance) C4'-P energy: -102.700 bonds (distance) P-C4' energy: -109.740 flat angles C4'-P-C4' energy: -113.747 flat angles P-C4'-P energy: -73.029 tors. eta vs tors. theta energy: -152.051 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: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1958.991015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.991015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.064122 (E_RNA) where: Base-Base interactions energy: -1418.971 where: short stacking energy: -582.343 Base-Backbone interact. energy: -2.877 local terms energy: -544.215698 where: bonds (distance) C4'-P energy: -86.312 bonds (distance) P-C4' energy: -101.191 flat angles C4'-P-C4' energy: -125.537 flat angles P-C4'-P energy: -68.965 tors. eta vs tors. theta energy: -162.211 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: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1913.977163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.977163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.796097 (E_RNA) where: Base-Base interactions energy: -1372.472 where: short stacking energy: -569.585 Base-Backbone interact. energy: -2.318 local terms energy: -546.006194 where: bonds (distance) C4'-P energy: -89.545 bonds (distance) P-C4' energy: -110.975 flat angles C4'-P-C4' energy: -114.463 flat angles P-C4'-P energy: -82.762 tors. eta vs tors. theta energy: -148.262 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1816.380102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.380102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.523953 (E_RNA) where: Base-Base interactions energy: -1304.895 where: short stacking energy: -545.087 Base-Backbone interact. energy: -2.548 local terms energy: -520.080954 where: bonds (distance) C4'-P energy: -84.094 bonds (distance) P-C4' energy: -120.227 flat angles C4'-P-C4' energy: -103.073 flat angles P-C4'-P energy: -72.704 tors. eta vs tors. theta energy: -139.984 Dist. restrs. and SS energy: 11.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1631.826648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.826648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.260140 (E_RNA) where: Base-Base interactions energy: -1174.854 where: short stacking energy: -484.305 Base-Backbone interact. energy: 2.294 local terms energy: -463.699949 where: bonds (distance) C4'-P energy: -69.977 bonds (distance) P-C4' energy: -109.197 flat angles C4'-P-C4' energy: -92.520 flat angles P-C4'-P energy: -74.117 tors. eta vs tors. theta energy: -117.889 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1605.729392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.729392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.577542 (E_RNA) where: Base-Base interactions energy: -1145.210 where: short stacking energy: -469.774 Base-Backbone interact. energy: -0.193 local terms energy: -465.174002 where: bonds (distance) C4'-P energy: -88.451 bonds (distance) P-C4' energy: -89.663 flat angles C4'-P-C4' energy: -116.155 flat angles P-C4'-P energy: -56.464 tors. eta vs tors. theta energy: -114.441 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1514.563730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.563730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.160611 (E_RNA) where: Base-Base interactions energy: -1110.122 where: short stacking energy: -462.421 Base-Backbone interact. energy: -0.221 local terms energy: -422.817226 where: bonds (distance) C4'-P energy: -67.564 bonds (distance) P-C4' energy: -94.890 flat angles C4'-P-C4' energy: -87.659 flat angles P-C4'-P energy: -49.995 tors. eta vs tors. theta energy: -122.710 Dist. restrs. and SS energy: 18.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2241.706426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.706426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.941610 (E_RNA) where: Base-Base interactions energy: -1610.421 where: short stacking energy: -673.496 Base-Backbone interact. energy: -1.974 local terms energy: -632.546638 where: bonds (distance) C4'-P energy: -113.635 bonds (distance) P-C4' energy: -102.977 flat angles C4'-P-C4' energy: -135.983 flat angles P-C4'-P energy: -93.219 tors. eta vs tors. theta energy: -186.734 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: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2115.635253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.635253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.235539 (E_RNA) where: Base-Base interactions energy: -1521.157 where: short stacking energy: -612.548 Base-Backbone interact. energy: -0.106 local terms energy: -599.972850 where: bonds (distance) C4'-P energy: -116.081 bonds (distance) P-C4' energy: -116.283 flat angles C4'-P-C4' energy: -117.111 flat angles P-C4'-P energy: -71.827 tors. eta vs tors. theta energy: -178.671 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2062.865426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.865426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.846776 (E_RNA) where: Base-Base interactions energy: -1474.399 where: short stacking energy: -611.054 Base-Backbone interact. energy: -1.738 local terms energy: -587.710002 where: bonds (distance) C4'-P energy: -104.531 bonds (distance) P-C4' energy: -102.623 flat angles C4'-P-C4' energy: -122.558 flat angles P-C4'-P energy: -93.459 tors. eta vs tors. theta energy: -164.538 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: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2017.375283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.375283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.389810 (E_RNA) where: Base-Base interactions energy: -1470.439 where: short stacking energy: -592.983 Base-Backbone interact. energy: -0.692 local terms energy: -556.258772 where: bonds (distance) C4'-P energy: -91.804 bonds (distance) P-C4' energy: -97.566 flat angles C4'-P-C4' energy: -125.001 flat angles P-C4'-P energy: -78.650 tors. eta vs tors. theta energy: -163.238 Dist. restrs. and SS energy: 10.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1915.962400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.962400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.966908 (E_RNA) where: Base-Base interactions energy: -1375.077 where: short stacking energy: -579.514 Base-Backbone interact. energy: -0.586 local terms energy: -544.304366 where: bonds (distance) C4'-P energy: -104.429 bonds (distance) P-C4' energy: -97.710 flat angles C4'-P-C4' energy: -115.456 flat angles P-C4'-P energy: -81.413 tors. eta vs tors. theta energy: -145.296 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1854.712625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.712625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.346573 (E_RNA) where: Base-Base interactions energy: -1347.580 where: short stacking energy: -531.239 Base-Backbone interact. energy: -3.447 local terms energy: -511.319892 where: bonds (distance) C4'-P energy: -84.055 bonds (distance) P-C4' energy: -109.835 flat angles C4'-P-C4' energy: -117.257 flat angles P-C4'-P energy: -67.835 tors. eta vs tors. theta energy: -132.338 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: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1879.716156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.716156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.087639 (E_RNA) where: Base-Base interactions energy: -1347.645 where: short stacking energy: -563.536 Base-Backbone interact. energy: -2.477 local terms energy: -534.965004 where: bonds (distance) C4'-P energy: -104.713 bonds (distance) P-C4' energy: -95.588 flat angles C4'-P-C4' energy: -100.572 flat angles P-C4'-P energy: -78.533 tors. eta vs tors. theta energy: -155.559 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1609.780495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.780495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.299726 (E_RNA) where: Base-Base interactions energy: -1160.058 where: short stacking energy: -480.219 Base-Backbone interact. energy: -1.346 local terms energy: -453.895461 where: bonds (distance) C4'-P energy: -94.484 bonds (distance) P-C4' energy: -80.640 flat angles C4'-P-C4' energy: -113.468 flat angles P-C4'-P energy: -55.799 tors. eta vs tors. theta energy: -109.503 Dist. restrs. and SS energy: 5.519 (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: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1595.339554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.339554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.051238 (E_RNA) where: Base-Base interactions energy: -1166.567 where: short stacking energy: -482.553 Base-Backbone interact. energy: 4.829 local terms energy: -441.313270 where: bonds (distance) C4'-P energy: -85.989 bonds (distance) P-C4' energy: -81.451 flat angles C4'-P-C4' energy: -100.098 flat angles P-C4'-P energy: -63.697 tors. eta vs tors. theta energy: -110.078 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1519.996532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.996532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.409822 (E_RNA) where: Base-Base interactions energy: -1084.232 where: short stacking energy: -452.600 Base-Backbone interact. energy: 0.510 local terms energy: -451.687936 where: bonds (distance) C4'-P energy: -88.215 bonds (distance) P-C4' energy: -83.756 flat angles C4'-P-C4' energy: -98.972 flat angles P-C4'-P energy: -70.034 tors. eta vs tors. theta energy: -110.712 Dist. restrs. and SS energy: 15.413 (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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2258.309869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.309869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.246361 (E_RNA) where: Base-Base interactions energy: -1625.105 where: short stacking energy: -710.864 Base-Backbone interact. energy: -1.042 local terms energy: -636.099831 where: bonds (distance) C4'-P energy: -102.811 bonds (distance) P-C4' energy: -121.798 flat angles C4'-P-C4' energy: -131.605 flat angles P-C4'-P energy: -82.908 tors. eta vs tors. theta energy: -196.978 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2121.820006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.820006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.264136 (E_RNA) where: Base-Base interactions energy: -1516.375 where: short stacking energy: -629.128 Base-Backbone interact. energy: -4.052 local terms energy: -605.836667 where: bonds (distance) C4'-P energy: -94.630 bonds (distance) P-C4' energy: -119.124 flat angles C4'-P-C4' energy: -125.951 flat angles P-C4'-P energy: -94.741 tors. eta vs tors. theta energy: -171.392 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2070.385235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.385235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.353870 (E_RNA) where: Base-Base interactions energy: -1497.066 where: short stacking energy: -618.462 Base-Backbone interact. energy: 0.445 local terms energy: -575.732788 where: bonds (distance) C4'-P energy: -95.877 bonds (distance) P-C4' energy: -104.867 flat angles C4'-P-C4' energy: -134.161 flat angles P-C4'-P energy: -78.411 tors. eta vs tors. theta energy: -162.417 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1997.845070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.845070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.163048 (E_RNA) where: Base-Base interactions energy: -1443.423 where: short stacking energy: -591.677 Base-Backbone interact. energy: -1.258 local terms energy: -562.482158 where: bonds (distance) C4'-P energy: -95.251 bonds (distance) P-C4' energy: -109.658 flat angles C4'-P-C4' energy: -124.161 flat angles P-C4'-P energy: -77.571 tors. eta vs tors. theta energy: -155.842 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1923.558529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.558529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.900527 (E_RNA) where: Base-Base interactions energy: -1382.111 where: short stacking energy: -569.183 Base-Backbone interact. energy: -2.503 local terms energy: -543.286414 where: bonds (distance) C4'-P energy: -98.163 bonds (distance) P-C4' energy: -99.798 flat angles C4'-P-C4' energy: -114.054 flat angles P-C4'-P energy: -76.571 tors. eta vs tors. theta energy: -154.701 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1884.167272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.167272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.963095 (E_RNA) where: Base-Base interactions energy: -1370.439 where: short stacking energy: -556.178 Base-Backbone interact. energy: 0.355 local terms energy: -522.878487 where: bonds (distance) C4'-P energy: -91.633 bonds (distance) P-C4' energy: -94.742 flat angles C4'-P-C4' energy: -122.829 flat angles P-C4'-P energy: -62.341 tors. eta vs tors. theta energy: -151.333 Dist. restrs. and SS energy: 8.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1823.024267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.024267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.312558 (E_RNA) where: Base-Base interactions energy: -1315.429 where: short stacking energy: -554.936 Base-Backbone interact. energy: -0.586 local terms energy: -512.297276 where: bonds (distance) C4'-P energy: -77.149 bonds (distance) P-C4' energy: -98.737 flat angles C4'-P-C4' energy: -115.685 flat angles P-C4'-P energy: -61.491 tors. eta vs tors. theta energy: -159.236 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1637.815062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.815062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.314713 (E_RNA) where: Base-Base interactions energy: -1179.852 where: short stacking energy: -492.549 Base-Backbone interact. energy: 1.286 local terms energy: -465.748954 where: bonds (distance) C4'-P energy: -81.350 bonds (distance) P-C4' energy: -96.005 flat angles C4'-P-C4' energy: -115.158 flat angles P-C4'-P energy: -49.172 tors. eta vs tors. theta energy: -124.064 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1624.990774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.990774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.669904 (E_RNA) where: Base-Base interactions energy: -1182.048 where: short stacking energy: -475.886 Base-Backbone interact. energy: 4.400 local terms energy: -453.021983 where: bonds (distance) C4'-P energy: -75.936 bonds (distance) P-C4' energy: -106.758 flat angles C4'-P-C4' energy: -100.356 flat angles P-C4'-P energy: -56.894 tors. eta vs tors. theta energy: -113.079 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1510.553898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.553898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.456133 (E_RNA) where: Base-Base interactions energy: -1080.869 where: short stacking energy: -434.110 Base-Backbone interact. energy: -0.703 local terms energy: -438.884432 where: bonds (distance) C4'-P energy: -84.120 bonds (distance) P-C4' energy: -93.555 flat angles C4'-P-C4' energy: -103.356 flat angles P-C4'-P energy: -60.616 tors. eta vs tors. theta energy: -97.238 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2258.393195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.393195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.341273 (E_RNA) where: Base-Base interactions energy: -1611.099 where: short stacking energy: -678.438 Base-Backbone interact. energy: -2.621 local terms energy: -647.620530 where: bonds (distance) C4'-P energy: -104.323 bonds (distance) P-C4' energy: -113.823 flat angles C4'-P-C4' energy: -140.878 flat angles P-C4'-P energy: -95.547 tors. eta vs tors. theta energy: -193.050 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2113.364028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.364028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.340776 (E_RNA) where: Base-Base interactions energy: -1541.787 where: short stacking energy: -621.874 Base-Backbone interact. energy: 2.186 local terms energy: -578.739318 where: bonds (distance) C4'-P energy: -106.906 bonds (distance) P-C4' energy: -89.398 flat angles C4'-P-C4' energy: -129.647 flat angles P-C4'-P energy: -87.636 tors. eta vs tors. theta energy: -165.153 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: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2104.105474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.105474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.481326 (E_RNA) where: Base-Base interactions energy: -1489.800 where: short stacking energy: -626.300 Base-Backbone interact. energy: -1.800 local terms energy: -614.881414 where: bonds (distance) C4'-P energy: -92.831 bonds (distance) P-C4' energy: -121.949 flat angles C4'-P-C4' energy: -130.438 flat angles P-C4'-P energy: -97.126 tors. eta vs tors. theta energy: -172.538 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2012.867526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.867526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.162430 (E_RNA) where: Base-Base interactions energy: -1467.667 where: short stacking energy: -618.921 Base-Backbone interact. energy: -1.659 local terms energy: -554.836457 where: bonds (distance) C4'-P energy: -97.617 bonds (distance) P-C4' energy: -89.791 flat angles C4'-P-C4' energy: -117.342 flat angles P-C4'-P energy: -86.116 tors. eta vs tors. theta energy: -163.971 Dist. restrs. and SS energy: 11.295 (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: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1961.849687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.849687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.150028 (E_RNA) where: Base-Base interactions energy: -1408.110 where: short stacking energy: -602.389 Base-Backbone interact. energy: -3.984 local terms energy: -557.055899 where: bonds (distance) C4'-P energy: -105.957 bonds (distance) P-C4' energy: -107.731 flat angles C4'-P-C4' energy: -109.651 flat angles P-C4'-P energy: -71.071 tors. eta vs tors. theta energy: -162.645 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: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1895.110839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.110839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.238752 (E_RNA) where: Base-Base interactions energy: -1371.711 where: short stacking energy: -564.402 Base-Backbone interact. energy: -2.042 local terms energy: -530.486158 where: bonds (distance) C4'-P energy: -92.727 bonds (distance) P-C4' energy: -97.103 flat angles C4'-P-C4' energy: -116.317 flat angles P-C4'-P energy: -66.834 tors. eta vs tors. theta energy: -157.505 Dist. restrs. and SS energy: 9.128 (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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1830.035317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.035317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.729766 (E_RNA) where: Base-Base interactions energy: -1316.385 where: short stacking energy: -549.648 Base-Backbone interact. energy: -1.426 local terms energy: -516.918678 where: bonds (distance) C4'-P energy: -92.940 bonds (distance) P-C4' energy: -95.690 flat angles C4'-P-C4' energy: -118.204 flat angles P-C4'-P energy: -61.201 tors. eta vs tors. theta energy: -148.883 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: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1639.455654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.455654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.356134 (E_RNA) where: Base-Base interactions energy: -1180.229 where: short stacking energy: -502.671 Base-Backbone interact. energy: 4.088 local terms energy: -466.214331 where: bonds (distance) C4'-P energy: -80.058 bonds (distance) P-C4' energy: -102.490 flat angles C4'-P-C4' energy: -101.729 flat angles P-C4'-P energy: -54.891 tors. eta vs tors. theta energy: -127.047 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: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1625.729858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.729858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.600506 (E_RNA) where: Base-Base interactions energy: -1160.877 where: short stacking energy: -474.777 Base-Backbone interact. energy: -0.239 local terms energy: -477.484516 where: bonds (distance) C4'-P energy: -90.363 bonds (distance) P-C4' energy: -94.100 flat angles C4'-P-C4' energy: -97.125 flat angles P-C4'-P energy: -81.896 tors. eta vs tors. theta energy: -114.000 Dist. restrs. and SS energy: 12.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1561.108203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.108203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.948275 (E_RNA) where: Base-Base interactions energy: -1108.806 where: short stacking energy: -453.114 Base-Backbone interact. energy: -1.184 local terms energy: -459.958590 where: bonds (distance) C4'-P energy: -85.435 bonds (distance) P-C4' energy: -92.979 flat angles C4'-P-C4' energy: -114.248 flat angles P-C4'-P energy: -51.161 tors. eta vs tors. theta energy: -116.136 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2275.047423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.047423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.583658 (E_RNA) where: Base-Base interactions energy: -1618.823 where: short stacking energy: -693.875 Base-Backbone interact. energy: -0.132 local terms energy: -658.628556 where: bonds (distance) C4'-P energy: -115.341 bonds (distance) P-C4' energy: -116.694 flat angles C4'-P-C4' energy: -135.358 flat angles P-C4'-P energy: -96.712 tors. eta vs tors. theta energy: -194.523 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: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2127.599261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.599261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.210992 (E_RNA) where: Base-Base interactions energy: -1502.594 where: short stacking energy: -639.954 Base-Backbone interact. energy: 0.303 local terms energy: -629.920108 where: bonds (distance) C4'-P energy: -117.913 bonds (distance) P-C4' energy: -121.448 flat angles C4'-P-C4' energy: -130.830 flat angles P-C4'-P energy: -88.038 tors. eta vs tors. theta energy: -171.691 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2130.080159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.080159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.364307 (E_RNA) where: Base-Base interactions energy: -1546.063 where: short stacking energy: -630.919 Base-Backbone interact. energy: -0.809 local terms energy: -588.492444 where: bonds (distance) C4'-P energy: -105.319 bonds (distance) P-C4' energy: -102.444 flat angles C4'-P-C4' energy: -122.207 flat angles P-C4'-P energy: -85.443 tors. eta vs tors. theta energy: -173.079 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2004.903007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.903007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.771553 (E_RNA) where: Base-Base interactions energy: -1459.782 where: short stacking energy: -581.942 Base-Backbone interact. energy: -2.843 local terms energy: -552.145992 where: bonds (distance) C4'-P energy: -99.433 bonds (distance) P-C4' energy: -100.884 flat angles C4'-P-C4' energy: -124.496 flat angles P-C4'-P energy: -80.150 tors. eta vs tors. theta energy: -147.183 Dist. restrs. and SS energy: 9.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1975.036850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.036850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.398921 (E_RNA) where: Base-Base interactions energy: -1426.877 where: short stacking energy: -605.119 Base-Backbone interact. energy: -2.634 local terms energy: -549.887992 where: bonds (distance) C4'-P energy: -93.647 bonds (distance) P-C4' energy: -97.117 flat angles C4'-P-C4' energy: -122.383 flat angles P-C4'-P energy: -72.716 tors. eta vs tors. theta energy: -164.025 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1935.676565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.676565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.170606 (E_RNA) where: Base-Base interactions energy: -1412.325 where: short stacking energy: -600.365 Base-Backbone interact. energy: -1.078 local terms energy: -534.767434 where: bonds (distance) C4'-P energy: -92.826 bonds (distance) P-C4' energy: -98.191 flat angles C4'-P-C4' energy: -111.217 flat angles P-C4'-P energy: -75.871 tors. eta vs tors. theta energy: -156.662 Dist. restrs. and SS energy: 12.494 (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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1840.294806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.294806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.771715 (E_RNA) where: Base-Base interactions energy: -1339.408 where: short stacking energy: -565.386 Base-Backbone interact. energy: -1.470 local terms energy: -504.894153 where: bonds (distance) C4'-P energy: -70.397 bonds (distance) P-C4' energy: -104.522 flat angles C4'-P-C4' energy: -122.482 flat angles P-C4'-P energy: -61.415 tors. eta vs tors. theta energy: -146.078 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1644.054283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.054283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.251877 (E_RNA) where: Base-Base interactions energy: -1181.944 where: short stacking energy: -484.166 Base-Backbone interact. energy: -2.707 local terms energy: -464.601756 where: bonds (distance) C4'-P energy: -79.011 bonds (distance) P-C4' energy: -94.301 flat angles C4'-P-C4' energy: -119.590 flat angles P-C4'-P energy: -49.900 tors. eta vs tors. theta energy: -121.799 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: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1540.888998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.888998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.032249 (E_RNA) where: Base-Base interactions energy: -1108.607 where: short stacking energy: -438.397 Base-Backbone interact. energy: -2.590 local terms energy: -440.835083 where: bonds (distance) C4'-P energy: -86.239 bonds (distance) P-C4' energy: -95.400 flat angles C4'-P-C4' energy: -96.869 flat angles P-C4'-P energy: -72.808 tors. eta vs tors. theta energy: -89.519 Dist. restrs. and SS energy: 11.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1573.636098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.636098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.659058 (E_RNA) where: Base-Base interactions energy: -1137.089 where: short stacking energy: -440.953 Base-Backbone interact. energy: 2.149 local terms energy: -446.718820 where: bonds (distance) C4'-P energy: -85.067 bonds (distance) P-C4' energy: -98.601 flat angles C4'-P-C4' energy: -93.921 flat angles P-C4'-P energy: -70.516 tors. eta vs tors. theta energy: -98.614 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: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2262.772051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.772051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.866438 (E_RNA) where: Base-Base interactions energy: -1605.150 where: short stacking energy: -676.938 Base-Backbone interact. energy: -1.130 local terms energy: -658.586572 where: bonds (distance) C4'-P energy: -113.903 bonds (distance) P-C4' energy: -110.704 flat angles C4'-P-C4' energy: -139.803 flat angles P-C4'-P energy: -96.110 tors. eta vs tors. theta energy: -198.066 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2138.608999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.608999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.545196 (E_RNA) where: Base-Base interactions energy: -1533.500 where: short stacking energy: -639.796 Base-Backbone interact. energy: 0.440 local terms energy: -610.485299 where: bonds (distance) C4'-P energy: -111.984 bonds (distance) P-C4' energy: -118.008 flat angles C4'-P-C4' energy: -132.754 flat angles P-C4'-P energy: -77.476 tors. eta vs tors. theta energy: -170.263 Dist. restrs. and SS energy: 4.936 (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: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2139.734842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.734842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.033018 (E_RNA) where: Base-Base interactions energy: -1572.382 where: short stacking energy: -652.442 Base-Backbone interact. energy: -2.225 local terms energy: -567.426287 where: bonds (distance) C4'-P energy: -87.046 bonds (distance) P-C4' energy: -102.837 flat angles C4'-P-C4' energy: -130.110 flat angles P-C4'-P energy: -75.047 tors. eta vs tors. theta energy: -172.386 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2019.471972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.471972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.995747 (E_RNA) where: Base-Base interactions energy: -1487.250 where: short stacking energy: -630.198 Base-Backbone interact. energy: -2.443 local terms energy: -538.303319 where: bonds (distance) C4'-P energy: -100.896 bonds (distance) P-C4' energy: -85.455 flat angles C4'-P-C4' energy: -114.944 flat angles P-C4'-P energy: -85.852 tors. eta vs tors. theta energy: -151.156 Dist. restrs. and SS energy: 8.524 (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: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1937.508556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.508556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.054026 (E_RNA) where: Base-Base interactions energy: -1387.159 where: short stacking energy: -577.852 Base-Backbone interact. energy: -3.453 local terms energy: -552.442442 where: bonds (distance) C4'-P energy: -98.613 bonds (distance) P-C4' energy: -103.559 flat angles C4'-P-C4' energy: -120.017 flat angles P-C4'-P energy: -77.143 tors. eta vs tors. theta energy: -153.111 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: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1917.614500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.614500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.705174 (E_RNA) where: Base-Base interactions energy: -1395.516 where: short stacking energy: -597.408 Base-Backbone interact. energy: -0.884 local terms energy: -530.304606 where: bonds (distance) C4'-P energy: -80.125 bonds (distance) P-C4' energy: -89.355 flat angles C4'-P-C4' energy: -120.694 flat angles P-C4'-P energy: -76.464 tors. eta vs tors. theta energy: -163.667 Dist. restrs. and SS energy: 9.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1876.251933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.251933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.534086 (E_RNA) where: Base-Base interactions energy: -1373.330 where: short stacking energy: -555.400 Base-Backbone interact. energy: -2.322 local terms energy: -504.881916 where: bonds (distance) C4'-P energy: -91.430 bonds (distance) P-C4' energy: -81.482 flat angles C4'-P-C4' energy: -113.662 flat angles P-C4'-P energy: -74.304 tors. eta vs tors. theta energy: -144.004 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1730.940474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.940474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.516453 (E_RNA) where: Base-Base interactions energy: -1228.042 where: short stacking energy: -509.447 Base-Backbone interact. energy: -1.254 local terms energy: -509.220613 where: bonds (distance) C4'-P energy: -97.200 bonds (distance) P-C4' energy: -92.320 flat angles C4'-P-C4' energy: -114.740 flat angles P-C4'-P energy: -77.275 tors. eta vs tors. theta energy: -127.685 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: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1562.054445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.054445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.717079 (E_RNA) where: Base-Base interactions energy: -1137.211 where: short stacking energy: -483.421 Base-Backbone interact. energy: 4.369 local terms energy: -440.874863 where: bonds (distance) C4'-P energy: -94.363 bonds (distance) P-C4' energy: -87.562 flat angles C4'-P-C4' energy: -90.258 flat angles P-C4'-P energy: -60.105 tors. eta vs tors. theta energy: -108.587 Dist. restrs. and SS energy: 11.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1592.446006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.446006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.835791 (E_RNA) where: Base-Base interactions energy: -1153.202 where: short stacking energy: -472.814 Base-Backbone interact. energy: 0.343 local terms energy: -446.976072 where: bonds (distance) C4'-P energy: -90.890 bonds (distance) P-C4' energy: -100.332 flat angles C4'-P-C4' energy: -86.307 flat angles P-C4'-P energy: -56.678 tors. eta vs tors. theta energy: -112.768 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2268.033369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.033369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.254103 (E_RNA) where: Base-Base interactions energy: -1644.789 where: short stacking energy: -695.765 Base-Backbone interact. energy: -2.136 local terms energy: -624.328999 where: bonds (distance) C4'-P energy: -117.214 bonds (distance) P-C4' energy: -96.722 flat angles C4'-P-C4' energy: -125.963 flat angles P-C4'-P energy: -89.719 tors. eta vs tors. theta energy: -194.711 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2126.269049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.269049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.810140 (E_RNA) where: Base-Base interactions energy: -1519.891 where: short stacking energy: -640.640 Base-Backbone interact. energy: -2.913 local terms energy: -608.005703 where: bonds (distance) C4'-P energy: -104.311 bonds (distance) P-C4' energy: -109.696 flat angles C4'-P-C4' energy: -128.895 flat angles P-C4'-P energy: -88.990 tors. eta vs tors. theta energy: -176.114 Dist. restrs. and SS energy: 4.541 (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: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2139.247931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.247931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.138162 (E_RNA) where: Base-Base interactions energy: -1559.597 where: short stacking energy: -651.944 Base-Backbone interact. energy: 2.907 local terms energy: -585.448843 where: bonds (distance) C4'-P energy: -99.937 bonds (distance) P-C4' energy: -106.187 flat angles C4'-P-C4' energy: -117.130 flat angles P-C4'-P energy: -84.468 tors. eta vs tors. theta energy: -177.728 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2023.483884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.483884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.265778 (E_RNA) where: Base-Base interactions energy: -1481.794 where: short stacking energy: -619.051 Base-Backbone interact. energy: -3.412 local terms energy: -549.060024 where: bonds (distance) C4'-P energy: -103.951 bonds (distance) P-C4' energy: -108.615 flat angles C4'-P-C4' energy: -108.032 flat angles P-C4'-P energy: -65.150 tors. eta vs tors. theta energy: -163.313 Dist. restrs. and SS energy: 10.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1976.097856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.097856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.642973 (E_RNA) where: Base-Base interactions energy: -1411.456 where: short stacking energy: -592.602 Base-Backbone interact. energy: -1.103 local terms energy: -572.084279 where: bonds (distance) C4'-P energy: -94.286 bonds (distance) P-C4' energy: -100.455 flat angles C4'-P-C4' energy: -127.093 flat angles P-C4'-P energy: -75.621 tors. eta vs tors. theta energy: -174.630 Dist. restrs. and SS energy: 8.545 (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: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1878.207762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.207762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.170508 (E_RNA) where: Base-Base interactions energy: -1365.127 where: short stacking energy: -569.141 Base-Backbone interact. energy: -3.889 local terms energy: -514.153883 where: bonds (distance) C4'-P energy: -85.330 bonds (distance) P-C4' energy: -98.190 flat angles C4'-P-C4' energy: -120.715 flat angles P-C4'-P energy: -52.771 tors. eta vs tors. theta energy: -157.147 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1853.371171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.371171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.090805 (E_RNA) where: Base-Base interactions energy: -1363.636 where: short stacking energy: -563.569 Base-Backbone interact. energy: -0.192 local terms energy: -496.262325 where: bonds (distance) C4'-P energy: -88.442 bonds (distance) P-C4' energy: -87.086 flat angles C4'-P-C4' energy: -103.853 flat angles P-C4'-P energy: -65.361 tors. eta vs tors. theta energy: -151.521 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1653.741224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.741224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.792007 (E_RNA) where: Base-Base interactions energy: -1170.004 where: short stacking energy: -513.450 Base-Backbone interact. energy: -2.204 local terms energy: -485.583824 where: bonds (distance) C4'-P energy: -103.165 bonds (distance) P-C4' energy: -87.676 flat angles C4'-P-C4' energy: -119.146 flat angles P-C4'-P energy: -56.539 tors. eta vs tors. theta energy: -119.058 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1627.556398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.556398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.475274 (E_RNA) where: Base-Base interactions energy: -1184.538 where: short stacking energy: -480.939 Base-Backbone interact. energy: 0.825 local terms energy: -452.761971 where: bonds (distance) C4'-P energy: -95.857 bonds (distance) P-C4' energy: -97.628 flat angles C4'-P-C4' energy: -91.944 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -111.449 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1549.148423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.148423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.771165 (E_RNA) where: Base-Base interactions energy: -1161.410 where: short stacking energy: -449.822 Base-Backbone interact. energy: 1.648 local terms energy: -396.008481 where: bonds (distance) C4'-P energy: -73.518 bonds (distance) P-C4' energy: -82.131 flat angles C4'-P-C4' energy: -83.500 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -105.011 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2257.790792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.790792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.587466 (E_RNA) where: Base-Base interactions energy: -1622.019 where: short stacking energy: -694.287 Base-Backbone interact. energy: 0.465 local terms energy: -639.033129 where: bonds (distance) C4'-P energy: -114.781 bonds (distance) P-C4' energy: -111.208 flat angles C4'-P-C4' energy: -132.375 flat angles P-C4'-P energy: -89.323 tors. eta vs tors. theta energy: -191.346 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2161.362280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.362280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.905162 (E_RNA) where: Base-Base interactions energy: -1554.655 where: short stacking energy: -643.761 Base-Backbone interact. energy: -3.642 local terms energy: -604.607284 where: bonds (distance) C4'-P energy: -114.310 bonds (distance) P-C4' energy: -114.333 flat angles C4'-P-C4' energy: -121.169 flat angles P-C4'-P energy: -85.120 tors. eta vs tors. theta energy: -169.676 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2097.307171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.307171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.435062 (E_RNA) where: Base-Base interactions energy: -1508.661 where: short stacking energy: -645.187 Base-Backbone interact. energy: -3.744 local terms energy: -592.029160 where: bonds (distance) C4'-P energy: -89.492 bonds (distance) P-C4' energy: -116.849 flat angles C4'-P-C4' energy: -114.521 flat angles P-C4'-P energy: -94.441 tors. eta vs tors. theta energy: -176.726 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2008.115061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.115061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.248176 (E_RNA) where: Base-Base interactions energy: -1426.490 where: short stacking energy: -611.915 Base-Backbone interact. energy: -2.178 local terms energy: -589.580782 where: bonds (distance) C4'-P energy: -100.619 bonds (distance) P-C4' energy: -117.591 flat angles C4'-P-C4' energy: -119.144 flat angles P-C4'-P energy: -84.636 tors. eta vs tors. theta energy: -167.592 Dist. restrs. and SS energy: 10.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1986.912106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.912106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.846876 (E_RNA) where: Base-Base interactions energy: -1443.146 where: short stacking energy: -595.775 Base-Backbone interact. energy: -0.950 local terms energy: -552.751118 where: bonds (distance) C4'-P energy: -89.727 bonds (distance) P-C4' energy: -109.183 flat angles C4'-P-C4' energy: -115.849 flat angles P-C4'-P energy: -79.329 tors. eta vs tors. theta energy: -158.664 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1874.653595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.653595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.050914 (E_RNA) where: Base-Base interactions energy: -1356.630 where: short stacking energy: -572.283 Base-Backbone interact. energy: -2.448 local terms energy: -518.972883 where: bonds (distance) C4'-P energy: -101.244 bonds (distance) P-C4' energy: -92.323 flat angles C4'-P-C4' energy: -113.989 flat angles P-C4'-P energy: -56.051 tors. eta vs tors. theta energy: -155.367 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1834.875068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.875068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.302140 (E_RNA) where: Base-Base interactions energy: -1314.731 where: short stacking energy: -527.092 Base-Backbone interact. energy: -0.472 local terms energy: -527.099164 where: bonds (distance) C4'-P energy: -93.311 bonds (distance) P-C4' energy: -95.050 flat angles C4'-P-C4' energy: -116.060 flat angles P-C4'-P energy: -81.652 tors. eta vs tors. theta energy: -141.027 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1656.343449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.343449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.345205 (E_RNA) where: Base-Base interactions energy: -1181.103 where: short stacking energy: -486.956 Base-Backbone interact. energy: -1.692 local terms energy: -477.550921 where: bonds (distance) C4'-P energy: -82.408 bonds (distance) P-C4' energy: -96.570 flat angles C4'-P-C4' energy: -101.117 flat angles P-C4'-P energy: -68.163 tors. eta vs tors. theta energy: -129.293 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: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1616.085657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.085657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.751963 (E_RNA) where: Base-Base interactions energy: -1151.829 where: short stacking energy: -447.865 Base-Backbone interact. energy: -2.002 local terms energy: -467.921423 where: bonds (distance) C4'-P energy: -93.313 bonds (distance) P-C4' energy: -87.900 flat angles C4'-P-C4' energy: -111.687 flat angles P-C4'-P energy: -72.157 tors. eta vs tors. theta energy: -102.864 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1536.197723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.197723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.471085 (E_RNA) where: Base-Base interactions energy: -1105.850 where: short stacking energy: -450.853 Base-Backbone interact. energy: -4.111 local terms energy: -437.510680 where: bonds (distance) C4'-P energy: -91.160 bonds (distance) P-C4' energy: -87.320 flat angles C4'-P-C4' energy: -91.959 flat angles P-C4'-P energy: -58.084 tors. eta vs tors. theta energy: -108.988 Dist. restrs. and SS energy: 11.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2262.338982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.338982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.183326 (E_RNA) where: Base-Base interactions energy: -1629.630 where: short stacking energy: -693.206 Base-Backbone interact. energy: -0.697 local terms energy: -634.855911 where: bonds (distance) C4'-P energy: -113.887 bonds (distance) P-C4' energy: -101.133 flat angles C4'-P-C4' energy: -134.595 flat angles P-C4'-P energy: -85.694 tors. eta vs tors. theta energy: -199.547 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2169.555592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.555592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.352868 (E_RNA) where: Base-Base interactions energy: -1550.197 where: short stacking energy: -636.317 Base-Backbone interact. energy: -1.674 local terms energy: -618.482528 where: bonds (distance) C4'-P energy: -113.022 bonds (distance) P-C4' energy: -119.581 flat angles C4'-P-C4' energy: -131.939 flat angles P-C4'-P energy: -86.530 tors. eta vs tors. theta energy: -167.410 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2091.027712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.027712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.267888 (E_RNA) where: Base-Base interactions energy: -1492.826 where: short stacking energy: -628.932 Base-Backbone interact. energy: -1.910 local terms energy: -600.531729 where: bonds (distance) C4'-P energy: -106.983 bonds (distance) P-C4' energy: -112.366 flat angles C4'-P-C4' energy: -132.131 flat angles P-C4'-P energy: -79.455 tors. eta vs tors. theta energy: -169.596 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2024.890770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.890770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.349266 (E_RNA) where: Base-Base interactions energy: -1459.702 where: short stacking energy: -606.313 Base-Backbone interact. energy: -1.962 local terms energy: -573.685312 where: bonds (distance) C4'-P energy: -83.987 bonds (distance) P-C4' energy: -103.741 flat angles C4'-P-C4' energy: -115.583 flat angles P-C4'-P energy: -95.980 tors. eta vs tors. theta energy: -174.394 Dist. restrs. and SS energy: 10.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1982.599801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.599801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.001526 (E_RNA) where: Base-Base interactions energy: -1434.035 where: short stacking energy: -592.811 Base-Backbone interact. energy: -0.412 local terms energy: -557.554223 where: bonds (distance) C4'-P energy: -100.182 bonds (distance) P-C4' energy: -100.659 flat angles C4'-P-C4' energy: -117.837 flat angles P-C4'-P energy: -72.187 tors. eta vs tors. theta energy: -166.690 Dist. restrs. and SS energy: 9.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1874.016284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.016284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.057347 (E_RNA) where: Base-Base interactions energy: -1361.863 where: short stacking energy: -590.826 Base-Backbone interact. energy: -2.512 local terms energy: -515.681776 where: bonds (distance) C4'-P energy: -88.915 bonds (distance) P-C4' energy: -93.974 flat angles C4'-P-C4' energy: -114.512 flat angles P-C4'-P energy: -68.688 tors. eta vs tors. theta energy: -149.592 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1831.661185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.661185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.377743 (E_RNA) where: Base-Base interactions energy: -1316.253 where: short stacking energy: -546.329 Base-Backbone interact. energy: 0.297 local terms energy: -524.421660 where: bonds (distance) C4'-P energy: -106.220 bonds (distance) P-C4' energy: -99.795 flat angles C4'-P-C4' energy: -107.832 flat angles P-C4'-P energy: -66.519 tors. eta vs tors. theta energy: -144.055 Dist. restrs. and SS energy: 8.717 (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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1648.819672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.819672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.838700 (E_RNA) where: Base-Base interactions energy: -1160.375 where: short stacking energy: -490.643 Base-Backbone interact. energy: -1.072 local terms energy: -492.391612 where: bonds (distance) C4'-P energy: -90.032 bonds (distance) P-C4' energy: -112.021 flat angles C4'-P-C4' energy: -102.908 flat angles P-C4'-P energy: -72.546 tors. eta vs tors. theta energy: -114.885 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1578.819586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.819586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.069490 (E_RNA) where: Base-Base interactions energy: -1160.147 where: short stacking energy: -468.208 Base-Backbone interact. energy: -3.093 local terms energy: -425.828837 where: bonds (distance) C4'-P energy: -81.285 bonds (distance) P-C4' energy: -96.995 flat angles C4'-P-C4' energy: -85.879 flat angles P-C4'-P energy: -59.891 tors. eta vs tors. theta energy: -101.779 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: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1582.193400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.193400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.312129 (E_RNA) where: Base-Base interactions energy: -1146.531 where: short stacking energy: -451.928 Base-Backbone interact. energy: -2.088 local terms energy: -438.693501 where: bonds (distance) C4'-P energy: -81.172 bonds (distance) P-C4' energy: -90.945 flat angles C4'-P-C4' energy: -102.354 flat angles P-C4'-P energy: -58.126 tors. eta vs tors. theta energy: -106.097 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2261.026692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.026692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.348091 (E_RNA) where: Base-Base interactions energy: -1629.999 where: short stacking energy: -700.267 Base-Backbone interact. energy: -0.062 local terms energy: -634.287129 where: bonds (distance) C4'-P energy: -114.417 bonds (distance) P-C4' energy: -111.235 flat angles C4'-P-C4' energy: -128.367 flat angles P-C4'-P energy: -91.342 tors. eta vs tors. theta energy: -188.926 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2158.686107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.686107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.359430 (E_RNA) where: Base-Base interactions energy: -1536.781 where: short stacking energy: -623.557 Base-Backbone interact. energy: -2.359 local terms energy: -621.219646 where: bonds (distance) C4'-P energy: -119.479 bonds (distance) P-C4' energy: -117.191 flat angles C4'-P-C4' energy: -129.544 flat angles P-C4'-P energy: -81.653 tors. eta vs tors. theta energy: -173.352 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2079.823182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.823182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.601951 (E_RNA) where: Base-Base interactions energy: -1515.095 where: short stacking energy: -648.648 Base-Backbone interact. energy: -2.075 local terms energy: -568.431770 where: bonds (distance) C4'-P energy: -102.777 bonds (distance) P-C4' energy: -107.939 flat angles C4'-P-C4' energy: -129.638 flat angles P-C4'-P energy: -63.651 tors. eta vs tors. theta energy: -164.426 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2034.816586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.816586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.899009 (E_RNA) where: Base-Base interactions energy: -1469.440 where: short stacking energy: -598.548 Base-Backbone interact. energy: -0.602 local terms energy: -574.856216 where: bonds (distance) C4'-P energy: -108.028 bonds (distance) P-C4' energy: -95.513 flat angles C4'-P-C4' energy: -121.223 flat angles P-C4'-P energy: -86.230 tors. eta vs tors. theta energy: -163.864 Dist. restrs. and SS energy: 10.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1965.572406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.572406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.426887 (E_RNA) where: Base-Base interactions energy: -1405.309 where: short stacking energy: -577.530 Base-Backbone interact. energy: -1.486 local terms energy: -572.631802 where: bonds (distance) C4'-P energy: -108.746 bonds (distance) P-C4' energy: -103.656 flat angles C4'-P-C4' energy: -117.685 flat angles P-C4'-P energy: -82.558 tors. eta vs tors. theta energy: -159.987 Dist. restrs. and SS energy: 13.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1899.302431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.302431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.417987 (E_RNA) where: Base-Base interactions energy: -1376.763 where: short stacking energy: -596.859 Base-Backbone interact. energy: -0.502 local terms energy: -528.153102 where: bonds (distance) C4'-P energy: -81.618 bonds (distance) P-C4' energy: -84.182 flat angles C4'-P-C4' energy: -118.817 flat angles P-C4'-P energy: -86.643 tors. eta vs tors. theta energy: -156.894 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1855.129016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.129016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.588759 (E_RNA) where: Base-Base interactions energy: -1362.010 where: short stacking energy: -561.033 Base-Backbone interact. energy: -0.865 local terms energy: -494.714284 where: bonds (distance) C4'-P energy: -73.872 bonds (distance) P-C4' energy: -98.673 flat angles C4'-P-C4' energy: -107.893 flat angles P-C4'-P energy: -73.615 tors. eta vs tors. theta energy: -140.661 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1690.392594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.392594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.387410 (E_RNA) where: Base-Base interactions energy: -1239.835 where: short stacking energy: -513.692 Base-Backbone interact. energy: -0.461 local terms energy: -460.091973 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -88.405 flat angles C4'-P-C4' energy: -109.364 flat angles P-C4'-P energy: -77.534 tors. eta vs tors. theta energy: -126.260 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1594.068089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.068089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.098859 (E_RNA) where: Base-Base interactions energy: -1154.187 where: short stacking energy: -467.228 Base-Backbone interact. energy: -1.728 local terms energy: -443.184208 where: bonds (distance) C4'-P energy: -71.920 bonds (distance) P-C4' energy: -81.505 flat angles C4'-P-C4' energy: -112.316 flat angles P-C4'-P energy: -66.698 tors. eta vs tors. theta energy: -110.745 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1556.178534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.178534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.581679 (E_RNA) where: Base-Base interactions energy: -1143.231 where: short stacking energy: -460.703 Base-Backbone interact. energy: 0.088 local terms energy: -421.438615 where: bonds (distance) C4'-P energy: -82.303 bonds (distance) P-C4' energy: -85.683 flat angles C4'-P-C4' energy: -90.413 flat angles P-C4'-P energy: -62.270 tors. eta vs tors. theta energy: -100.770 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2248.849752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.849752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.635930 (E_RNA) where: Base-Base interactions energy: -1599.050 where: short stacking energy: -690.855 Base-Backbone interact. energy: -3.956 local terms energy: -649.629961 where: bonds (distance) C4'-P energy: -105.513 bonds (distance) P-C4' energy: -115.197 flat angles C4'-P-C4' energy: -130.671 flat angles P-C4'-P energy: -94.679 tors. eta vs tors. theta energy: -203.571 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: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2158.477355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.477355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.803851 (E_RNA) where: Base-Base interactions energy: -1554.427 where: short stacking energy: -622.877 Base-Backbone interact. energy: -0.790 local terms energy: -605.586884 where: bonds (distance) C4'-P energy: -113.394 bonds (distance) P-C4' energy: -111.395 flat angles C4'-P-C4' energy: -125.264 flat angles P-C4'-P energy: -81.120 tors. eta vs tors. theta energy: -174.414 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: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2073.448721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.448721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.168822 (E_RNA) where: Base-Base interactions energy: -1488.841 where: short stacking energy: -621.308 Base-Backbone interact. energy: -2.237 local terms energy: -587.090782 where: bonds (distance) C4'-P energy: -106.778 bonds (distance) P-C4' energy: -95.769 flat angles C4'-P-C4' energy: -125.518 flat angles P-C4'-P energy: -85.590 tors. eta vs tors. theta energy: -173.435 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: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2034.048984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.048984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.697864 (E_RNA) where: Base-Base interactions energy: -1476.941 where: short stacking energy: -595.913 Base-Backbone interact. energy: -3.854 local terms energy: -562.903263 where: bonds (distance) C4'-P energy: -105.791 bonds (distance) P-C4' energy: -102.264 flat angles C4'-P-C4' energy: -107.427 flat angles P-C4'-P energy: -80.863 tors. eta vs tors. theta energy: -166.557 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: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1938.615453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.615453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.496476 (E_RNA) where: Base-Base interactions energy: -1424.890 where: short stacking energy: -610.096 Base-Backbone interact. energy: -0.928 local terms energy: -521.678227 where: bonds (distance) C4'-P energy: -96.564 bonds (distance) P-C4' energy: -82.467 flat angles C4'-P-C4' energy: -127.299 flat angles P-C4'-P energy: -59.323 tors. eta vs tors. theta energy: -156.026 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: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1890.921755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.921755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.516076 (E_RNA) where: Base-Base interactions energy: -1353.524 where: short stacking energy: -592.721 Base-Backbone interact. energy: 2.836 local terms energy: -545.828433 where: bonds (distance) C4'-P energy: -95.547 bonds (distance) P-C4' energy: -92.775 flat angles C4'-P-C4' energy: -108.025 flat angles P-C4'-P energy: -86.487 tors. eta vs tors. theta energy: -162.994 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1825.635496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.635496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.177864 (E_RNA) where: Base-Base interactions energy: -1317.133 where: short stacking energy: -536.613 Base-Backbone interact. energy: -1.663 local terms energy: -511.382349 where: bonds (distance) C4'-P energy: -96.703 bonds (distance) P-C4' energy: -75.118 flat angles C4'-P-C4' energy: -118.419 flat angles P-C4'-P energy: -67.172 tors. eta vs tors. theta energy: -153.971 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1646.819150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.819150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.490590 (E_RNA) where: Base-Base interactions energy: -1172.124 where: short stacking energy: -463.837 Base-Backbone interact. energy: -0.993 local terms energy: -479.373556 where: bonds (distance) C4'-P energy: -106.221 bonds (distance) P-C4' energy: -95.876 flat angles C4'-P-C4' energy: -98.198 flat angles P-C4'-P energy: -57.414 tors. eta vs tors. theta energy: -121.664 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1586.131602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.131602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.243664 (E_RNA) where: Base-Base interactions energy: -1126.497 where: short stacking energy: -482.147 Base-Backbone interact. energy: 1.175 local terms energy: -465.921852 where: bonds (distance) C4'-P energy: -83.974 bonds (distance) P-C4' energy: -93.029 flat angles C4'-P-C4' energy: -99.895 flat angles P-C4'-P energy: -69.523 tors. eta vs tors. theta energy: -119.500 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1564.680506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.680506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.613818 (E_RNA) where: Base-Base interactions energy: -1118.853 where: short stacking energy: -458.204 Base-Backbone interact. energy: 1.310 local terms energy: -454.070711 where: bonds (distance) C4'-P energy: -86.029 bonds (distance) P-C4' energy: -94.069 flat angles C4'-P-C4' energy: -99.146 flat angles P-C4'-P energy: -62.522 tors. eta vs tors. theta energy: -112.304 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2246.559133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.559133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.540765 (E_RNA) where: Base-Base interactions energy: -1613.281 where: short stacking energy: -703.395 Base-Backbone interact. energy: -0.172 local terms energy: -636.087582 where: bonds (distance) C4'-P energy: -105.627 bonds (distance) P-C4' energy: -115.520 flat angles C4'-P-C4' energy: -130.130 flat angles P-C4'-P energy: -89.031 tors. eta vs tors. theta energy: -195.780 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2151.355970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.355970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.405332 (E_RNA) where: Base-Base interactions energy: -1539.611 where: short stacking energy: -621.041 Base-Backbone interact. energy: -2.333 local terms energy: -612.461251 where: bonds (distance) C4'-P energy: -104.095 bonds (distance) P-C4' energy: -118.489 flat angles C4'-P-C4' energy: -126.254 flat angles P-C4'-P energy: -87.421 tors. eta vs tors. theta energy: -176.202 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2055.835264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.835264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.791180 (E_RNA) where: Base-Base interactions energy: -1494.418 where: short stacking energy: -609.454 Base-Backbone interact. energy: -2.562 local terms energy: -564.811527 where: bonds (distance) C4'-P energy: -95.444 bonds (distance) P-C4' energy: -106.731 flat angles C4'-P-C4' energy: -118.367 flat angles P-C4'-P energy: -78.854 tors. eta vs tors. theta energy: -165.415 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2038.682723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.682723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.304973 (E_RNA) where: Base-Base interactions energy: -1494.532 where: short stacking energy: -594.639 Base-Backbone interact. energy: -2.069 local terms energy: -552.703248 where: bonds (distance) C4'-P energy: -98.443 bonds (distance) P-C4' energy: -96.284 flat angles C4'-P-C4' energy: -119.365 flat angles P-C4'-P energy: -81.511 tors. eta vs tors. theta energy: -157.100 Dist. restrs. and SS energy: 10.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1967.608820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.608820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.066387 (E_RNA) where: Base-Base interactions energy: -1423.342 where: short stacking energy: -611.045 Base-Backbone interact. energy: -1.953 local terms energy: -552.770493 where: bonds (distance) C4'-P energy: -93.594 bonds (distance) P-C4' energy: -108.168 flat angles C4'-P-C4' energy: -108.275 flat angles P-C4'-P energy: -78.751 tors. eta vs tors. theta energy: -163.983 Dist. restrs. and SS energy: 10.458 (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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1893.001390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.001390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.450667 (E_RNA) where: Base-Base interactions energy: -1373.670 where: short stacking energy: -544.956 Base-Backbone interact. energy: -2.677 local terms energy: -521.103777 where: bonds (distance) C4'-P energy: -92.383 bonds (distance) P-C4' energy: -93.892 flat angles C4'-P-C4' energy: -113.018 flat angles P-C4'-P energy: -73.548 tors. eta vs tors. theta energy: -148.264 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1863.894920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.894920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.686992 (E_RNA) where: Base-Base interactions energy: -1340.604 where: short stacking energy: -568.490 Base-Backbone interact. energy: -1.534 local terms energy: -529.549316 where: bonds (distance) C4'-P energy: -96.849 bonds (distance) P-C4' energy: -108.045 flat angles C4'-P-C4' energy: -107.669 flat angles P-C4'-P energy: -72.501 tors. eta vs tors. theta energy: -144.487 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: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1666.309379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.309379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.566151 (E_RNA) where: Base-Base interactions energy: -1169.917 where: short stacking energy: -517.988 Base-Backbone interact. energy: 1.415 local terms energy: -505.063997 where: bonds (distance) C4'-P energy: -85.159 bonds (distance) P-C4' energy: -91.927 flat angles C4'-P-C4' energy: -114.556 flat angles P-C4'-P energy: -69.894 tors. eta vs tors. theta energy: -143.527 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1612.978807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.978807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.743206 (E_RNA) where: Base-Base interactions energy: -1171.169 where: short stacking energy: -467.094 Base-Backbone interact. energy: 2.032 local terms energy: -457.605434 where: bonds (distance) C4'-P energy: -81.821 bonds (distance) P-C4' energy: -95.923 flat angles C4'-P-C4' energy: -107.187 flat angles P-C4'-P energy: -59.251 tors. eta vs tors. theta energy: -113.424 Dist. restrs. and SS energy: 13.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1569.290553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.290553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.140381 (E_RNA) where: Base-Base interactions energy: -1133.295 where: short stacking energy: -470.218 Base-Backbone interact. energy: 6.500 local terms energy: -447.345277 where: bonds (distance) C4'-P energy: -89.272 bonds (distance) P-C4' energy: -100.236 flat angles C4'-P-C4' energy: -102.941 flat angles P-C4'-P energy: -58.198 tors. eta vs tors. theta energy: -96.699 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2257.040206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.040206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.476607 (E_RNA) where: Base-Base interactions energy: -1625.501 where: short stacking energy: -695.163 Base-Backbone interact. energy: -3.666 local terms energy: -632.310102 where: bonds (distance) C4'-P energy: -101.713 bonds (distance) P-C4' energy: -116.999 flat angles C4'-P-C4' energy: -126.726 flat angles P-C4'-P energy: -91.546 tors. eta vs tors. theta energy: -195.326 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: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2132.371946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.371946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.072422 (E_RNA) where: Base-Base interactions energy: -1522.061 where: short stacking energy: -625.548 Base-Backbone interact. energy: -1.425 local terms energy: -610.586023 where: bonds (distance) C4'-P energy: -102.079 bonds (distance) P-C4' energy: -118.453 flat angles C4'-P-C4' energy: -132.088 flat angles P-C4'-P energy: -85.687 tors. eta vs tors. theta energy: -172.280 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2097.873724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.873724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.449386 (E_RNA) where: Base-Base interactions energy: -1506.637 where: short stacking energy: -624.315 Base-Backbone interact. energy: -2.765 local terms energy: -593.047603 where: bonds (distance) C4'-P energy: -97.891 bonds (distance) P-C4' energy: -110.930 flat angles C4'-P-C4' energy: -127.873 flat angles P-C4'-P energy: -85.589 tors. eta vs tors. theta energy: -170.764 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2051.162366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.162366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.509269 (E_RNA) where: Base-Base interactions energy: -1488.417 where: short stacking energy: -625.054 Base-Backbone interact. energy: 0.967 local terms energy: -575.058740 where: bonds (distance) C4'-P energy: -101.655 bonds (distance) P-C4' energy: -105.456 flat angles C4'-P-C4' energy: -121.067 flat angles P-C4'-P energy: -77.976 tors. eta vs tors. theta energy: -168.905 Dist. restrs. and SS energy: 11.347 (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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1928.240928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.240928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.448124 (E_RNA) where: Base-Base interactions energy: -1390.355 where: short stacking energy: -584.996 Base-Backbone interact. energy: -0.552 local terms energy: -546.540531 where: bonds (distance) C4'-P energy: -102.745 bonds (distance) P-C4' energy: -86.144 flat angles C4'-P-C4' energy: -127.282 flat angles P-C4'-P energy: -79.104 tors. eta vs tors. theta energy: -151.265 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: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1928.657884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.657884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.764833 (E_RNA) where: Base-Base interactions energy: -1392.503 where: short stacking energy: -568.540 Base-Backbone interact. energy: -1.655 local terms energy: -538.606578 where: bonds (distance) C4'-P energy: -97.437 bonds (distance) P-C4' energy: -93.955 flat angles C4'-P-C4' energy: -118.211 flat angles P-C4'-P energy: -71.799 tors. eta vs tors. theta energy: -157.204 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: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1810.002062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.002062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.198421 (E_RNA) where: Base-Base interactions energy: -1327.097 where: short stacking energy: -540.112 Base-Backbone interact. energy: -1.845 local terms energy: -491.256234 where: bonds (distance) C4'-P energy: -87.172 bonds (distance) P-C4' energy: -88.026 flat angles C4'-P-C4' energy: -108.059 flat angles P-C4'-P energy: -71.567 tors. eta vs tors. theta energy: -136.433 Dist. restrs. and SS energy: 10.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1686.822803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.822803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.306211 (E_RNA) where: Base-Base interactions energy: -1189.155 where: short stacking energy: -500.352 Base-Backbone interact. energy: -2.198 local terms energy: -502.953252 where: bonds (distance) C4'-P energy: -100.609 bonds (distance) P-C4' energy: -92.283 flat angles C4'-P-C4' energy: -103.675 flat angles P-C4'-P energy: -79.973 tors. eta vs tors. theta energy: -126.414 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1651.203065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.203065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.431159 (E_RNA) where: Base-Base interactions energy: -1195.104 where: short stacking energy: -498.420 Base-Backbone interact. energy: -1.322 local terms energy: -462.004682 where: bonds (distance) C4'-P energy: -95.694 bonds (distance) P-C4' energy: -86.236 flat angles C4'-P-C4' energy: -101.523 flat angles P-C4'-P energy: -61.491 tors. eta vs tors. theta energy: -117.061 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: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1562.825180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.825180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.908859 (E_RNA) where: Base-Base interactions energy: -1104.032 where: short stacking energy: -465.943 Base-Backbone interact. energy: -2.483 local terms energy: -466.394491 where: bonds (distance) C4'-P energy: -83.628 bonds (distance) P-C4' energy: -111.629 flat angles C4'-P-C4' energy: -76.918 flat angles P-C4'-P energy: -72.033 tors. eta vs tors. theta energy: -122.186 Dist. restrs. and SS energy: 10.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2231.561968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.561968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.210293 (E_RNA) where: Base-Base interactions energy: -1566.394 where: short stacking energy: -659.702 Base-Backbone interact. energy: -2.157 local terms energy: -666.659176 where: bonds (distance) C4'-P energy: -118.499 bonds (distance) P-C4' energy: -128.399 flat angles C4'-P-C4' energy: -136.130 flat angles P-C4'-P energy: -88.099 tors. eta vs tors. theta energy: -195.532 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2150.259500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.259500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.601076 (E_RNA) where: Base-Base interactions energy: -1532.948 where: short stacking energy: -653.903 Base-Backbone interact. energy: -0.061 local terms energy: -622.592717 where: bonds (distance) C4'-P energy: -118.991 bonds (distance) P-C4' energy: -105.109 flat angles C4'-P-C4' energy: -132.594 flat angles P-C4'-P energy: -82.617 tors. eta vs tors. theta energy: -183.281 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: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2126.919939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.919939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.894522 (E_RNA) where: Base-Base interactions energy: -1537.433 where: short stacking energy: -609.713 Base-Backbone interact. energy: -1.231 local terms energy: -589.230313 where: bonds (distance) C4'-P energy: -106.345 bonds (distance) P-C4' energy: -98.565 flat angles C4'-P-C4' energy: -127.805 flat angles P-C4'-P energy: -91.969 tors. eta vs tors. theta energy: -164.546 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2037.724522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.724522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.752847 (E_RNA) where: Base-Base interactions energy: -1455.666 where: short stacking energy: -593.465 Base-Backbone interact. energy: -0.279 local terms energy: -589.808184 where: bonds (distance) C4'-P energy: -102.840 bonds (distance) P-C4' energy: -110.179 flat angles C4'-P-C4' energy: -128.106 flat angles P-C4'-P energy: -89.573 tors. eta vs tors. theta energy: -159.110 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1919.919285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.919285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.550063 (E_RNA) where: Base-Base interactions energy: -1390.415 where: short stacking energy: -589.220 Base-Backbone interact. energy: 3.005 local terms energy: -541.139901 where: bonds (distance) C4'-P energy: -86.441 bonds (distance) P-C4' energy: -111.366 flat angles C4'-P-C4' energy: -102.632 flat angles P-C4'-P energy: -82.531 tors. eta vs tors. theta energy: -158.170 Dist. restrs. and SS energy: 8.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1905.130580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.130580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.670398 (E_RNA) where: Base-Base interactions energy: -1421.390 where: short stacking energy: -569.859 Base-Backbone interact. energy: -2.047 local terms energy: -486.233574 where: bonds (distance) C4'-P energy: -85.235 bonds (distance) P-C4' energy: -96.248 flat angles C4'-P-C4' energy: -99.629 flat angles P-C4'-P energy: -57.659 tors. eta vs tors. theta energy: -147.462 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1847.471070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.471070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.043331 (E_RNA) where: Base-Base interactions energy: -1311.934 where: short stacking energy: -558.069 Base-Backbone interact. energy: -0.005 local terms energy: -545.104470 where: bonds (distance) C4'-P energy: -114.679 bonds (distance) P-C4' energy: -85.805 flat angles C4'-P-C4' energy: -116.335 flat angles P-C4'-P energy: -83.847 tors. eta vs tors. theta energy: -144.439 Dist. restrs. and SS energy: 9.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1679.381842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.381842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.577737 (E_RNA) where: Base-Base interactions energy: -1168.820 where: short stacking energy: -518.146 Base-Backbone interact. energy: -1.942 local terms energy: -517.815823 where: bonds (distance) C4'-P energy: -98.935 bonds (distance) P-C4' energy: -92.363 flat angles C4'-P-C4' energy: -113.953 flat angles P-C4'-P energy: -71.140 tors. eta vs tors. theta energy: -141.425 Dist. restrs. and SS energy: 9.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1578.129042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.129042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.257094 (E_RNA) where: Base-Base interactions energy: -1133.747 where: short stacking energy: -450.221 Base-Backbone interact. energy: 5.246 local terms energy: -455.756585 where: bonds (distance) C4'-P energy: -77.669 bonds (distance) P-C4' energy: -96.233 flat angles C4'-P-C4' energy: -111.646 flat angles P-C4'-P energy: -73.319 tors. eta vs tors. theta energy: -96.889 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1556.311081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.311081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.862582 (E_RNA) where: Base-Base interactions energy: -1136.883 where: short stacking energy: -480.900 Base-Backbone interact. energy: 2.293 local terms energy: -432.272833 where: bonds (distance) C4'-P energy: -81.167 bonds (distance) P-C4' energy: -83.836 flat angles C4'-P-C4' energy: -106.960 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -121.994 Dist. restrs. and SS energy: 10.552 (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: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2251.606461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.606461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.802304 (E_RNA) where: Base-Base interactions energy: -1612.674 where: short stacking energy: -686.837 Base-Backbone interact. energy: -3.117 local terms energy: -641.010867 where: bonds (distance) C4'-P energy: -110.403 bonds (distance) P-C4' energy: -109.289 flat angles C4'-P-C4' energy: -136.482 flat angles P-C4'-P energy: -87.031 tors. eta vs tors. theta energy: -197.805 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: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2119.008761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.008761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.221550 (E_RNA) where: Base-Base interactions energy: -1515.876 where: short stacking energy: -643.935 Base-Backbone interact. energy: -1.141 local terms energy: -607.204628 where: bonds (distance) C4'-P energy: -101.317 bonds (distance) P-C4' energy: -117.595 flat angles C4'-P-C4' energy: -133.209 flat angles P-C4'-P energy: -79.395 tors. eta vs tors. theta energy: -175.689 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2095.494226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.494226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.495754 (E_RNA) where: Base-Base interactions energy: -1518.038 where: short stacking energy: -618.716 Base-Backbone interact. energy: -2.068 local terms energy: -577.389397 where: bonds (distance) C4'-P energy: -97.825 bonds (distance) P-C4' energy: -96.083 flat angles C4'-P-C4' energy: -128.953 flat angles P-C4'-P energy: -85.086 tors. eta vs tors. theta energy: -169.442 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2069.621366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.621366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.905075 (E_RNA) where: Base-Base interactions energy: -1489.455 where: short stacking energy: -621.297 Base-Backbone interact. energy: -1.177 local terms energy: -589.273044 where: bonds (distance) C4'-P energy: -112.428 bonds (distance) P-C4' energy: -98.600 flat angles C4'-P-C4' energy: -126.034 flat angles P-C4'-P energy: -79.664 tors. eta vs tors. theta energy: -172.547 Dist. restrs. and SS energy: 10.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1913.523938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.523938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.552221 (E_RNA) where: Base-Base interactions energy: -1367.186 where: short stacking energy: -560.916 Base-Backbone interact. energy: -4.658 local terms energy: -549.708010 where: bonds (distance) C4'-P energy: -89.425 bonds (distance) P-C4' energy: -118.174 flat angles C4'-P-C4' energy: -115.092 flat angles P-C4'-P energy: -76.118 tors. eta vs tors. theta energy: -150.899 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1948.516501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.516501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.007227 (E_RNA) where: Base-Base interactions energy: -1402.141 where: short stacking energy: -587.898 Base-Backbone interact. energy: 0.393 local terms energy: -552.259434 where: bonds (distance) C4'-P energy: -102.019 bonds (distance) P-C4' energy: -116.132 flat angles C4'-P-C4' energy: -117.291 flat angles P-C4'-P energy: -72.046 tors. eta vs tors. theta energy: -144.771 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1850.996247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.996247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.128152 (E_RNA) where: Base-Base interactions energy: -1330.905 where: short stacking energy: -544.341 Base-Backbone interact. energy: 0.304 local terms energy: -523.527927 where: bonds (distance) C4'-P energy: -110.664 bonds (distance) P-C4' energy: -89.851 flat angles C4'-P-C4' energy: -108.533 flat angles P-C4'-P energy: -61.473 tors. eta vs tors. theta energy: -153.005 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: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1658.837242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.837242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.486068 (E_RNA) where: Base-Base interactions energy: -1174.511 where: short stacking energy: -521.801 Base-Backbone interact. energy: -1.839 local terms energy: -495.135945 where: bonds (distance) C4'-P energy: -87.514 bonds (distance) P-C4' energy: -101.185 flat angles C4'-P-C4' energy: -120.202 flat angles P-C4'-P energy: -63.039 tors. eta vs tors. theta energy: -123.196 Dist. restrs. and SS energy: 12.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1598.961851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.961851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.962913 (E_RNA) where: Base-Base interactions energy: -1152.111 where: short stacking energy: -476.676 Base-Backbone interact. energy: -1.439 local terms energy: -455.413430 where: bonds (distance) C4'-P energy: -69.962 bonds (distance) P-C4' energy: -100.473 flat angles C4'-P-C4' energy: -100.502 flat angles P-C4'-P energy: -71.376 tors. eta vs tors. theta energy: -113.102 Dist. restrs. and SS energy: 10.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1531.365178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.365178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.645065 (E_RNA) where: Base-Base interactions energy: -1126.888 where: short stacking energy: -429.673 Base-Backbone interact. energy: 2.011 local terms energy: -418.768566 where: bonds (distance) C4'-P energy: -63.601 bonds (distance) P-C4' energy: -95.401 flat angles C4'-P-C4' energy: -104.478 flat angles P-C4'-P energy: -62.785 tors. eta vs tors. theta energy: -92.504 Dist. restrs. and SS energy: 12.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2236.434074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.434074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.394805 (E_RNA) where: Base-Base interactions energy: -1587.225 where: short stacking energy: -662.251 Base-Backbone interact. energy: -5.949 local terms energy: -648.220966 where: bonds (distance) C4'-P energy: -108.250 bonds (distance) P-C4' energy: -112.047 flat angles C4'-P-C4' energy: -137.377 flat angles P-C4'-P energy: -97.611 tors. eta vs tors. theta energy: -192.936 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: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2111.022947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.022947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.145482 (E_RNA) where: Base-Base interactions energy: -1516.830 where: short stacking energy: -630.815 Base-Backbone interact. energy: -4.274 local terms energy: -597.041939 where: bonds (distance) C4'-P energy: -93.853 bonds (distance) P-C4' energy: -117.521 flat angles C4'-P-C4' energy: -130.393 flat angles P-C4'-P energy: -77.420 tors. eta vs tors. theta energy: -177.855 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2132.763719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.763719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.572903 (E_RNA) where: Base-Base interactions energy: -1541.376 where: short stacking energy: -621.014 Base-Backbone interact. energy: -0.619 local terms energy: -592.577244 where: bonds (distance) C4'-P energy: -108.537 bonds (distance) P-C4' energy: -103.034 flat angles C4'-P-C4' energy: -126.229 flat angles P-C4'-P energy: -86.058 tors. eta vs tors. theta energy: -168.719 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2068.792128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.792128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.311408 (E_RNA) where: Base-Base interactions energy: -1509.334 where: short stacking energy: -625.648 Base-Backbone interact. energy: -1.624 local terms energy: -564.354016 where: bonds (distance) C4'-P energy: -101.135 bonds (distance) P-C4' energy: -91.824 flat angles C4'-P-C4' energy: -129.698 flat angles P-C4'-P energy: -74.584 tors. eta vs tors. theta energy: -167.112 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1921.808595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.808595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.434426 (E_RNA) where: Base-Base interactions energy: -1400.947 where: short stacking energy: -563.636 Base-Backbone interact. energy: 0.434 local terms energy: -529.921102 where: bonds (distance) C4'-P energy: -101.692 bonds (distance) P-C4' energy: -102.178 flat angles C4'-P-C4' energy: -105.973 flat angles P-C4'-P energy: -65.546 tors. eta vs tors. theta energy: -154.533 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1867.101518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.101518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.229498 (E_RNA) where: Base-Base interactions energy: -1347.755 where: short stacking energy: -535.645 Base-Backbone interact. energy: 0.466 local terms energy: -523.940500 where: bonds (distance) C4'-P energy: -97.247 bonds (distance) P-C4' energy: -104.220 flat angles C4'-P-C4' energy: -121.114 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -139.209 Dist. restrs. and SS energy: 4.128 (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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1872.158777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.158777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.952080 (E_RNA) where: Base-Base interactions energy: -1376.260 where: short stacking energy: -540.054 Base-Backbone interact. energy: -0.673 local terms energy: -503.019186 where: bonds (distance) C4'-P energy: -103.072 bonds (distance) P-C4' energy: -98.193 flat angles C4'-P-C4' energy: -96.699 flat angles P-C4'-P energy: -71.224 tors. eta vs tors. theta energy: -133.831 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1639.313780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.313780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.291457 (E_RNA) where: Base-Base interactions energy: -1175.188 where: short stacking energy: -483.130 Base-Backbone interact. energy: 1.003 local terms energy: -473.106244 where: bonds (distance) C4'-P energy: -84.069 bonds (distance) P-C4' energy: -98.751 flat angles C4'-P-C4' energy: -109.345 flat angles P-C4'-P energy: -71.020 tors. eta vs tors. theta energy: -109.922 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1565.427366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.427366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.680699 (E_RNA) where: Base-Base interactions energy: -1097.088 where: short stacking energy: -469.372 Base-Backbone interact. energy: 2.443 local terms energy: -479.035019 where: bonds (distance) C4'-P energy: -94.765 bonds (distance) P-C4' energy: -95.573 flat angles C4'-P-C4' energy: -120.203 flat angles P-C4'-P energy: -56.120 tors. eta vs tors. theta energy: -112.375 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1532.000447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.000447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.996880 (E_RNA) where: Base-Base interactions energy: -1118.159 where: short stacking energy: -458.195 Base-Backbone interact. energy: -1.217 local terms energy: -421.620535 where: bonds (distance) C4'-P energy: -77.438 bonds (distance) P-C4' energy: -88.793 flat angles C4'-P-C4' energy: -86.388 flat angles P-C4'-P energy: -68.484 tors. eta vs tors. theta energy: -100.517 Dist. restrs. and SS energy: 8.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2260.103041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.103041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.495582 (E_RNA) where: Base-Base interactions energy: -1626.552 where: short stacking energy: -691.120 Base-Backbone interact. energy: -1.449 local terms energy: -635.494518 where: bonds (distance) C4'-P energy: -109.046 bonds (distance) P-C4' energy: -107.050 flat angles C4'-P-C4' energy: -133.086 flat angles P-C4'-P energy: -85.430 tors. eta vs tors. theta energy: -200.884 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2143.344942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.344942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.748133 (E_RNA) where: Base-Base interactions energy: -1559.715 where: short stacking energy: -646.106 Base-Backbone interact. energy: -1.418 local terms energy: -586.615697 where: bonds (distance) C4'-P energy: -95.778 bonds (distance) P-C4' energy: -116.426 flat angles C4'-P-C4' energy: -123.550 flat angles P-C4'-P energy: -69.575 tors. eta vs tors. theta energy: -181.287 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2083.753823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.753823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.452728 (E_RNA) where: Base-Base interactions energy: -1495.177 where: short stacking energy: -648.584 Base-Backbone interact. energy: -1.944 local terms energy: -595.332420 where: bonds (distance) C4'-P energy: -104.439 bonds (distance) P-C4' energy: -104.380 flat angles C4'-P-C4' energy: -137.181 flat angles P-C4'-P energy: -84.089 tors. eta vs tors. theta energy: -165.243 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: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2079.150765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.150765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.771113 (E_RNA) where: Base-Base interactions energy: -1523.167 where: short stacking energy: -612.282 Base-Backbone interact. energy: -1.292 local terms energy: -557.312331 where: bonds (distance) C4'-P energy: -99.299 bonds (distance) P-C4' energy: -113.243 flat angles C4'-P-C4' energy: -116.008 flat angles P-C4'-P energy: -70.475 tors. eta vs tors. theta energy: -158.287 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1912.575919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.575919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.799889 (E_RNA) where: Base-Base interactions energy: -1374.736 where: short stacking energy: -568.123 Base-Backbone interact. energy: -2.832 local terms energy: -543.232181 where: bonds (distance) C4'-P energy: -99.392 bonds (distance) P-C4' energy: -104.147 flat angles C4'-P-C4' energy: -106.104 flat angles P-C4'-P energy: -72.863 tors. eta vs tors. theta energy: -160.725 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1859.606728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.606728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.502173 (E_RNA) where: Base-Base interactions energy: -1346.260 where: short stacking energy: -556.392 Base-Backbone interact. energy: -3.895 local terms energy: -514.347428 where: bonds (distance) C4'-P energy: -96.190 bonds (distance) P-C4' energy: -89.885 flat angles C4'-P-C4' energy: -111.518 flat angles P-C4'-P energy: -78.316 tors. eta vs tors. theta energy: -138.438 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: 428 Temperature: 1.200000 Total energy: -1838.885705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.885705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.777000 (E_RNA) where: Base-Base interactions energy: -1355.328 where: short stacking energy: -538.765 Base-Backbone interact. energy: -1.509 local terms energy: -486.940041 where: bonds (distance) C4'-P energy: -77.399 bonds (distance) P-C4' energy: -104.094 flat angles C4'-P-C4' energy: -102.427 flat angles P-C4'-P energy: -64.027 tors. eta vs tors. theta energy: -138.994 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1663.414546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.414546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.963558 (E_RNA) where: Base-Base interactions energy: -1175.848 where: short stacking energy: -486.910 Base-Backbone interact. energy: -2.166 local terms energy: -493.949353 where: bonds (distance) C4'-P energy: -102.563 bonds (distance) P-C4' energy: -81.160 flat angles C4'-P-C4' energy: -112.465 flat angles P-C4'-P energy: -69.655 tors. eta vs tors. theta energy: -128.107 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1579.195866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.195866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.166077 (E_RNA) where: Base-Base interactions energy: -1129.150 where: short stacking energy: -451.336 Base-Backbone interact. energy: -2.039 local terms energy: -457.976781 where: bonds (distance) C4'-P energy: -89.338 bonds (distance) P-C4' energy: -104.190 flat angles C4'-P-C4' energy: -102.819 flat angles P-C4'-P energy: -55.370 tors. eta vs tors. theta energy: -106.259 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1491.265549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.265549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.460974 (E_RNA) where: Base-Base interactions energy: -1067.673 where: short stacking energy: -432.749 Base-Backbone interact. energy: -2.583 local terms energy: -428.205740 where: bonds (distance) C4'-P energy: -74.484 bonds (distance) P-C4' energy: -98.841 flat angles C4'-P-C4' energy: -107.527 flat angles P-C4'-P energy: -53.172 tors. eta vs tors. theta energy: -94.181 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2268.527306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.527306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.066952 (E_RNA) where: Base-Base interactions energy: -1631.074 where: short stacking energy: -696.048 Base-Backbone interact. energy: -0.460 local terms energy: -639.531995 where: bonds (distance) C4'-P energy: -103.366 bonds (distance) P-C4' energy: -110.969 flat angles C4'-P-C4' energy: -136.098 flat angles P-C4'-P energy: -94.389 tors. eta vs tors. theta energy: -194.709 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2127.861883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.861883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.651148 (E_RNA) where: Base-Base interactions energy: -1526.462 where: short stacking energy: -640.160 Base-Backbone interact. energy: -2.000 local terms energy: -607.188653 where: bonds (distance) C4'-P energy: -102.319 bonds (distance) P-C4' energy: -115.097 flat angles C4'-P-C4' energy: -125.096 flat angles P-C4'-P energy: -85.289 tors. eta vs tors. theta energy: -179.387 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: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2035.320911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.320911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.510032 (E_RNA) where: Base-Base interactions energy: -1461.553 where: short stacking energy: -627.151 Base-Backbone interact. energy: -3.047 local terms energy: -575.909877 where: bonds (distance) C4'-P energy: -114.970 bonds (distance) P-C4' energy: -98.281 flat angles C4'-P-C4' energy: -119.529 flat angles P-C4'-P energy: -79.915 tors. eta vs tors. theta energy: -163.214 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2032.103887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.103887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.451385 (E_RNA) where: Base-Base interactions energy: -1468.660 where: short stacking energy: -621.038 Base-Backbone interact. energy: -3.548 local terms energy: -562.243391 where: bonds (distance) C4'-P energy: -99.562 bonds (distance) P-C4' energy: -103.194 flat angles C4'-P-C4' energy: -125.958 flat angles P-C4'-P energy: -71.708 tors. eta vs tors. theta energy: -161.821 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1910.509163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.509163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.621570 (E_RNA) where: Base-Base interactions energy: -1368.656 where: short stacking energy: -582.429 Base-Backbone interact. energy: 1.452 local terms energy: -560.418177 where: bonds (distance) C4'-P energy: -97.981 bonds (distance) P-C4' energy: -110.774 flat angles C4'-P-C4' energy: -125.151 flat angles P-C4'-P energy: -79.168 tors. eta vs tors. theta energy: -147.344 Dist. restrs. and SS energy: 17.112 (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: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1910.052356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.052356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.845235 (E_RNA) where: Base-Base interactions energy: -1381.999 where: short stacking energy: -571.014 Base-Backbone interact. energy: -3.800 local terms energy: -527.046688 where: bonds (distance) C4'-P energy: -99.314 bonds (distance) P-C4' energy: -97.421 flat angles C4'-P-C4' energy: -115.088 flat angles P-C4'-P energy: -58.843 tors. eta vs tors. theta energy: -156.381 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1823.866439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.866439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.945938 (E_RNA) where: Base-Base interactions energy: -1308.420 where: short stacking energy: -519.616 Base-Backbone interact. energy: -2.199 local terms energy: -517.326858 where: bonds (distance) C4'-P energy: -97.554 bonds (distance) P-C4' energy: -102.208 flat angles C4'-P-C4' energy: -109.484 flat angles P-C4'-P energy: -69.082 tors. eta vs tors. theta energy: -138.999 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1689.744989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.744989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.261380 (E_RNA) where: Base-Base interactions energy: -1203.346 where: short stacking energy: -501.617 Base-Backbone interact. energy: -3.040 local terms energy: -489.875619 where: bonds (distance) C4'-P energy: -93.522 bonds (distance) P-C4' energy: -108.939 flat angles C4'-P-C4' energy: -95.096 flat angles P-C4'-P energy: -62.538 tors. eta vs tors. theta energy: -129.781 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1567.168513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.168513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.108753 (E_RNA) where: Base-Base interactions energy: -1112.028 where: short stacking energy: -443.275 Base-Backbone interact. energy: -0.337 local terms energy: -465.744005 where: bonds (distance) C4'-P energy: -92.610 bonds (distance) P-C4' energy: -94.775 flat angles C4'-P-C4' energy: -106.265 flat angles P-C4'-P energy: -81.179 tors. eta vs tors. theta energy: -90.914 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: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1598.451655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.451655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.993994 (E_RNA) where: Base-Base interactions energy: -1155.148 where: short stacking energy: -473.665 Base-Backbone interact. energy: -0.582 local terms energy: -449.263912 where: bonds (distance) C4'-P energy: -91.914 bonds (distance) P-C4' energy: -87.690 flat angles C4'-P-C4' energy: -81.834 flat angles P-C4'-P energy: -72.970 tors. eta vs tors. theta energy: -114.856 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2258.040746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.040746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.332311 (E_RNA) where: Base-Base interactions energy: -1596.451 where: short stacking energy: -685.957 Base-Backbone interact. energy: -2.141 local terms energy: -663.740361 where: bonds (distance) C4'-P energy: -123.855 bonds (distance) P-C4' energy: -116.617 flat angles C4'-P-C4' energy: -137.394 flat angles P-C4'-P energy: -93.174 tors. eta vs tors. theta energy: -192.700 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2140.067286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.067286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.832720 (E_RNA) where: Base-Base interactions energy: -1545.677 where: short stacking energy: -652.347 Base-Backbone interact. energy: 1.298 local terms energy: -602.453176 where: bonds (distance) C4'-P energy: -119.259 bonds (distance) P-C4' energy: -100.945 flat angles C4'-P-C4' energy: -130.987 flat angles P-C4'-P energy: -81.335 tors. eta vs tors. theta energy: -169.927 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2106.587428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.587428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.942813 (E_RNA) where: Base-Base interactions energy: -1529.883 where: short stacking energy: -625.718 Base-Backbone interact. energy: 0.693 local terms energy: -579.752566 where: bonds (distance) C4'-P energy: -108.198 bonds (distance) P-C4' energy: -101.086 flat angles C4'-P-C4' energy: -127.777 flat angles P-C4'-P energy: -78.574 tors. eta vs tors. theta energy: -164.117 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2022.973189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.973189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.117550 (E_RNA) where: Base-Base interactions energy: -1467.974 where: short stacking energy: -612.138 Base-Backbone interact. energy: -1.094 local terms energy: -559.049517 where: bonds (distance) C4'-P energy: -103.075 bonds (distance) P-C4' energy: -86.914 flat angles C4'-P-C4' energy: -123.689 flat angles P-C4'-P energy: -82.264 tors. eta vs tors. theta energy: -163.109 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1938.096892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.096892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.028930 (E_RNA) where: Base-Base interactions energy: -1402.485 where: short stacking energy: -570.669 Base-Backbone interact. energy: -4.054 local terms energy: -534.490164 where: bonds (distance) C4'-P energy: -94.044 bonds (distance) P-C4' energy: -94.300 flat angles C4'-P-C4' energy: -110.501 flat angles P-C4'-P energy: -82.098 tors. eta vs tors. theta energy: -153.546 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: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1862.592690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.592690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.377526 (E_RNA) where: Base-Base interactions energy: -1364.633 where: short stacking energy: -568.128 Base-Backbone interact. energy: -0.697 local terms energy: -508.047561 where: bonds (distance) C4'-P energy: -84.642 bonds (distance) P-C4' energy: -85.269 flat angles C4'-P-C4' energy: -113.005 flat angles P-C4'-P energy: -78.056 tors. eta vs tors. theta energy: -147.076 Dist. restrs. and SS energy: 10.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1825.731075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.731075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.415039 (E_RNA) where: Base-Base interactions energy: -1327.391 where: short stacking energy: -554.221 Base-Backbone interact. energy: -0.559 local terms energy: -506.464383 where: bonds (distance) C4'-P energy: -98.554 bonds (distance) P-C4' energy: -92.715 flat angles C4'-P-C4' energy: -106.722 flat angles P-C4'-P energy: -68.117 tors. eta vs tors. theta energy: -140.356 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1662.130914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.130914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.076614 (E_RNA) where: Base-Base interactions energy: -1200.075 where: short stacking energy: -501.771 Base-Backbone interact. energy: 0.940 local terms energy: -471.942049 where: bonds (distance) C4'-P energy: -93.743 bonds (distance) P-C4' energy: -105.154 flat angles C4'-P-C4' energy: -99.684 flat angles P-C4'-P energy: -60.387 tors. eta vs tors. theta energy: -112.975 Dist. restrs. and SS energy: 8.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1604.043911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.043911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.984333 (E_RNA) where: Base-Base interactions energy: -1149.937 where: short stacking energy: -463.756 Base-Backbone interact. energy: -3.713 local terms energy: -458.334819 where: bonds (distance) C4'-P energy: -87.602 bonds (distance) P-C4' energy: -102.262 flat angles C4'-P-C4' energy: -103.181 flat angles P-C4'-P energy: -54.646 tors. eta vs tors. theta energy: -110.644 Dist. restrs. and SS energy: 7.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1543.598837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.598837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.077905 (E_RNA) where: Base-Base interactions energy: -1126.572 where: short stacking energy: -460.616 Base-Backbone interact. energy: 0.128 local terms energy: -426.634358 where: bonds (distance) C4'-P energy: -81.933 bonds (distance) P-C4' energy: -74.295 flat angles C4'-P-C4' energy: -95.482 flat angles P-C4'-P energy: -59.000 tors. eta vs tors. theta energy: -115.924 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: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2235.398496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.398496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.559223 (E_RNA) where: Base-Base interactions energy: -1610.280 where: short stacking energy: -685.794 Base-Backbone interact. energy: -0.574 local terms energy: -628.705124 where: bonds (distance) C4'-P energy: -101.914 bonds (distance) P-C4' energy: -110.718 flat angles C4'-P-C4' energy: -129.951 flat angles P-C4'-P energy: -94.264 tors. eta vs tors. theta energy: -191.858 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: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2190.027531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.027531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.942663 (E_RNA) where: Base-Base interactions energy: -1599.299 where: short stacking energy: -642.575 Base-Backbone interact. energy: -1.837 local terms energy: -591.807102 where: bonds (distance) C4'-P energy: -104.526 bonds (distance) P-C4' energy: -117.685 flat angles C4'-P-C4' energy: -130.185 flat angles P-C4'-P energy: -84.359 tors. eta vs tors. theta energy: -155.053 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2090.024913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.024913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.169147 (E_RNA) where: Base-Base interactions energy: -1516.243 where: short stacking energy: -637.107 Base-Backbone interact. energy: -0.259 local terms energy: -580.666589 where: bonds (distance) C4'-P energy: -108.664 bonds (distance) P-C4' energy: -104.625 flat angles C4'-P-C4' energy: -134.154 flat angles P-C4'-P energy: -61.819 tors. eta vs tors. theta energy: -171.404 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2034.459593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.459593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.954387 (E_RNA) where: Base-Base interactions energy: -1471.945 where: short stacking energy: -619.310 Base-Backbone interact. energy: -1.717 local terms energy: -565.292062 where: bonds (distance) C4'-P energy: -90.372 bonds (distance) P-C4' energy: -94.581 flat angles C4'-P-C4' energy: -124.742 flat angles P-C4'-P energy: -80.231 tors. eta vs tors. theta energy: -175.366 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: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1940.114420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.114420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.687232 (E_RNA) where: Base-Base interactions energy: -1383.842 where: short stacking energy: -574.044 Base-Backbone interact. energy: -0.968 local terms energy: -561.877112 where: bonds (distance) C4'-P energy: -100.840 bonds (distance) P-C4' energy: -104.695 flat angles C4'-P-C4' energy: -123.446 flat angles P-C4'-P energy: -82.914 tors. eta vs tors. theta energy: -149.982 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1833.431561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.431561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.574358 (E_RNA) where: Base-Base interactions energy: -1320.862 where: short stacking energy: -553.427 Base-Backbone interact. energy: -0.588 local terms energy: -524.123821 where: bonds (distance) C4'-P energy: -97.278 bonds (distance) P-C4' energy: -102.087 flat angles C4'-P-C4' energy: -110.233 flat angles P-C4'-P energy: -69.288 tors. eta vs tors. theta energy: -145.238 Dist. restrs. and SS energy: 12.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1827.772599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.772599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.099475 (E_RNA) where: Base-Base interactions energy: -1324.230 where: short stacking energy: -556.974 Base-Backbone interact. energy: -1.854 local terms energy: -507.015214 where: bonds (distance) C4'-P energy: -100.117 bonds (distance) P-C4' energy: -82.897 flat angles C4'-P-C4' energy: -101.040 flat angles P-C4'-P energy: -84.487 tors. eta vs tors. theta energy: -138.475 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1634.776326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.776326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.260689 (E_RNA) where: Base-Base interactions energy: -1157.493 where: short stacking energy: -499.359 Base-Backbone interact. energy: 0.130 local terms energy: -488.898161 where: bonds (distance) C4'-P energy: -89.052 bonds (distance) P-C4' energy: -104.148 flat angles C4'-P-C4' energy: -103.586 flat angles P-C4'-P energy: -67.658 tors. eta vs tors. theta energy: -124.455 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: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1598.401668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.401668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.779691 (E_RNA) where: Base-Base interactions energy: -1148.893 where: short stacking energy: -477.461 Base-Backbone interact. energy: -3.535 local terms energy: -451.351164 where: bonds (distance) C4'-P energy: -79.648 bonds (distance) P-C4' energy: -96.988 flat angles C4'-P-C4' energy: -118.044 flat angles P-C4'-P energy: -48.726 tors. eta vs tors. theta energy: -107.946 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1601.300144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.300144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.834925 (E_RNA) where: Base-Base interactions energy: -1174.916 where: short stacking energy: -488.458 Base-Backbone interact. energy: 1.870 local terms energy: -434.788193 where: bonds (distance) C4'-P energy: -75.980 bonds (distance) P-C4' energy: -96.037 flat angles C4'-P-C4' energy: -90.122 flat angles P-C4'-P energy: -54.240 tors. eta vs tors. theta energy: -118.410 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2267.574711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.574711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.986424 (E_RNA) where: Base-Base interactions energy: -1629.563 where: short stacking energy: -696.531 Base-Backbone interact. energy: 0.871 local terms energy: -642.294317 where: bonds (distance) C4'-P energy: -112.061 bonds (distance) P-C4' energy: -112.832 flat angles C4'-P-C4' energy: -135.832 flat angles P-C4'-P energy: -83.547 tors. eta vs tors. theta energy: -198.023 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2171.995204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.995204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.873660 (E_RNA) where: Base-Base interactions energy: -1560.064 where: short stacking energy: -622.446 Base-Backbone interact. energy: -3.116 local terms energy: -610.693815 where: bonds (distance) C4'-P energy: -116.475 bonds (distance) P-C4' energy: -111.637 flat angles C4'-P-C4' energy: -122.161 flat angles P-C4'-P energy: -92.908 tors. eta vs tors. theta energy: -167.512 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2068.536264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.536264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.301669 (E_RNA) where: Base-Base interactions energy: -1500.162 where: short stacking energy: -621.755 Base-Backbone interact. energy: -1.080 local terms energy: -576.059672 where: bonds (distance) C4'-P energy: -94.476 bonds (distance) P-C4' energy: -109.474 flat angles C4'-P-C4' energy: -116.431 flat angles P-C4'-P energy: -85.108 tors. eta vs tors. theta energy: -170.571 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: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1990.860577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.860577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.580498 (E_RNA) where: Base-Base interactions energy: -1428.905 where: short stacking energy: -592.481 Base-Backbone interact. energy: -2.759 local terms energy: -564.916265 where: bonds (distance) C4'-P energy: -98.677 bonds (distance) P-C4' energy: -94.598 flat angles C4'-P-C4' energy: -124.425 flat angles P-C4'-P energy: -82.299 tors. eta vs tors. theta energy: -164.917 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1943.778671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.778671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.066757 (E_RNA) where: Base-Base interactions energy: -1393.350 where: short stacking energy: -588.524 Base-Backbone interact. energy: 0.211 local terms energy: -554.927809 where: bonds (distance) C4'-P energy: -91.134 bonds (distance) P-C4' energy: -104.742 flat angles C4'-P-C4' energy: -122.729 flat angles P-C4'-P energy: -77.624 tors. eta vs tors. theta energy: -158.699 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1837.872526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.872526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.800735 (E_RNA) where: Base-Base interactions energy: -1323.048 where: short stacking energy: -557.740 Base-Backbone interact. energy: -0.596 local terms energy: -527.157169 where: bonds (distance) C4'-P energy: -91.940 bonds (distance) P-C4' energy: -102.160 flat angles C4'-P-C4' energy: -119.299 flat angles P-C4'-P energy: -71.189 tors. eta vs tors. theta energy: -142.569 Dist. restrs. and SS energy: 12.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1825.621156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.621156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.547530 (E_RNA) where: Base-Base interactions energy: -1340.978 where: short stacking energy: -560.993 Base-Backbone interact. energy: 2.788 local terms energy: -493.357749 where: bonds (distance) C4'-P energy: -85.086 bonds (distance) P-C4' energy: -88.582 flat angles C4'-P-C4' energy: -120.361 flat angles P-C4'-P energy: -70.129 tors. eta vs tors. theta energy: -129.199 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1676.300486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.300486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.609112 (E_RNA) where: Base-Base interactions energy: -1201.425 where: short stacking energy: -485.692 Base-Backbone interact. energy: -1.106 local terms energy: -482.078343 where: bonds (distance) C4'-P energy: -91.385 bonds (distance) P-C4' energy: -92.681 flat angles C4'-P-C4' energy: -114.039 flat angles P-C4'-P energy: -61.148 tors. eta vs tors. theta energy: -122.826 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1629.195135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.195135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.276034 (E_RNA) where: Base-Base interactions energy: -1183.218 where: short stacking energy: -501.569 Base-Backbone interact. energy: 0.163 local terms energy: -452.221172 where: bonds (distance) C4'-P energy: -84.906 bonds (distance) P-C4' energy: -90.270 flat angles C4'-P-C4' energy: -81.111 flat angles P-C4'-P energy: -69.516 tors. eta vs tors. theta energy: -126.418 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1554.392073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.392073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.923493 (E_RNA) where: Base-Base interactions energy: -1128.249 where: short stacking energy: -440.376 Base-Backbone interact. energy: 5.209 local terms energy: -442.882921 where: bonds (distance) C4'-P energy: -84.206 bonds (distance) P-C4' energy: -92.844 flat angles C4'-P-C4' energy: -101.857 flat angles P-C4'-P energy: -60.375 tors. eta vs tors. theta energy: -103.601 Dist. restrs. and SS energy: 11.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2264.862870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.862870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.211129 (E_RNA) where: Base-Base interactions energy: -1614.510 where: short stacking energy: -698.834 Base-Backbone interact. energy: -0.300 local terms energy: -653.400542 where: bonds (distance) C4'-P energy: -106.742 bonds (distance) P-C4' energy: -113.236 flat angles C4'-P-C4' energy: -145.600 flat angles P-C4'-P energy: -86.232 tors. eta vs tors. theta energy: -201.591 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2170.762742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.762742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.938441 (E_RNA) where: Base-Base interactions energy: -1562.452 where: short stacking energy: -630.573 Base-Backbone interact. energy: -1.940 local terms energy: -609.546729 where: bonds (distance) C4'-P energy: -107.702 bonds (distance) P-C4' energy: -128.015 flat angles C4'-P-C4' energy: -125.288 flat angles P-C4'-P energy: -89.102 tors. eta vs tors. theta energy: -159.439 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2081.820894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.820894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.789237 (E_RNA) where: Base-Base interactions energy: -1497.881 where: short stacking energy: -630.805 Base-Backbone interact. energy: -1.393 local terms energy: -588.515616 where: bonds (distance) C4'-P energy: -113.237 bonds (distance) P-C4' energy: -97.890 flat angles C4'-P-C4' energy: -130.281 flat angles P-C4'-P energy: -71.573 tors. eta vs tors. theta energy: -175.534 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2009.752558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.752558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.935600 (E_RNA) where: Base-Base interactions energy: -1442.953 where: short stacking energy: -614.676 Base-Backbone interact. energy: -1.122 local terms energy: -567.860638 where: bonds (distance) C4'-P energy: -107.005 bonds (distance) P-C4' energy: -110.214 flat angles C4'-P-C4' energy: -110.888 flat angles P-C4'-P energy: -77.908 tors. eta vs tors. theta energy: -161.845 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1924.620973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.620973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.150545 (E_RNA) where: Base-Base interactions energy: -1392.148 where: short stacking energy: -589.028 Base-Backbone interact. energy: 0.932 local terms energy: -537.934449 where: bonds (distance) C4'-P energy: -101.469 bonds (distance) P-C4' energy: -86.858 flat angles C4'-P-C4' energy: -112.577 flat angles P-C4'-P energy: -77.208 tors. eta vs tors. theta energy: -159.822 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: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1888.036354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.036354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.484229 (E_RNA) where: Base-Base interactions energy: -1367.439 where: short stacking energy: -583.222 Base-Backbone interact. energy: 5.672 local terms energy: -539.717075 where: bonds (distance) C4'-P energy: -104.323 bonds (distance) P-C4' energy: -97.919 flat angles C4'-P-C4' energy: -108.080 flat angles P-C4'-P energy: -77.821 tors. eta vs tors. theta energy: -151.574 Dist. restrs. and SS energy: 13.448 (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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1849.848038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.848038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.735694 (E_RNA) where: Base-Base interactions energy: -1350.397 where: short stacking energy: -535.197 Base-Backbone interact. energy: -2.258 local terms energy: -508.081300 where: bonds (distance) C4'-P energy: -91.519 bonds (distance) P-C4' energy: -96.130 flat angles C4'-P-C4' energy: -108.068 flat angles P-C4'-P energy: -68.635 tors. eta vs tors. theta energy: -143.730 Dist. restrs. and SS energy: 10.888 (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: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1683.954835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.954835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.121956 (E_RNA) where: Base-Base interactions energy: -1189.590 where: short stacking energy: -491.259 Base-Backbone interact. energy: -1.852 local terms energy: -497.679852 where: bonds (distance) C4'-P energy: -93.957 bonds (distance) P-C4' energy: -96.553 flat angles C4'-P-C4' energy: -114.863 flat angles P-C4'-P energy: -72.005 tors. eta vs tors. theta energy: -120.303 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: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1660.721590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.721590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.341250 (E_RNA) where: Base-Base interactions energy: -1197.659 where: short stacking energy: -494.949 Base-Backbone interact. energy: -2.584 local terms energy: -467.097760 where: bonds (distance) C4'-P energy: -102.499 bonds (distance) P-C4' energy: -88.278 flat angles C4'-P-C4' energy: -100.781 flat angles P-C4'-P energy: -62.203 tors. eta vs tors. theta energy: -113.336 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1569.229449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.229449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.946469 (E_RNA) where: Base-Base interactions energy: -1138.277 where: short stacking energy: -462.559 Base-Backbone interact. energy: 1.064 local terms energy: -445.733408 where: bonds (distance) C4'-P energy: -80.285 bonds (distance) P-C4' energy: -97.873 flat angles C4'-P-C4' energy: -98.959 flat angles P-C4'-P energy: -62.733 tors. eta vs tors. theta energy: -105.884 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2252.484159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.484159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.856554 (E_RNA) where: Base-Base interactions energy: -1600.256 where: short stacking energy: -688.877 Base-Backbone interact. energy: -2.622 local terms energy: -653.978537 where: bonds (distance) C4'-P energy: -107.096 bonds (distance) P-C4' energy: -121.326 flat angles C4'-P-C4' energy: -138.520 flat angles P-C4'-P energy: -95.659 tors. eta vs tors. theta energy: -191.378 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2150.446272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.446272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.159521 (E_RNA) where: Base-Base interactions energy: -1565.495 where: short stacking energy: -641.414 Base-Backbone interact. energy: -0.828 local terms energy: -587.836629 where: bonds (distance) C4'-P energy: -109.640 bonds (distance) P-C4' energy: -103.413 flat angles C4'-P-C4' energy: -113.719 flat angles P-C4'-P energy: -86.415 tors. eta vs tors. theta energy: -174.649 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: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2063.147621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.147621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.709256 (E_RNA) where: Base-Base interactions energy: -1490.271 where: short stacking energy: -625.737 Base-Backbone interact. energy: -1.605 local terms energy: -578.833167 where: bonds (distance) C4'-P energy: -86.296 bonds (distance) P-C4' energy: -105.161 flat angles C4'-P-C4' energy: -134.153 flat angles P-C4'-P energy: -82.831 tors. eta vs tors. theta energy: -170.393 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1985.193294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.193294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.139512 (E_RNA) where: Base-Base interactions energy: -1455.786 where: short stacking energy: -576.116 Base-Backbone interact. energy: 2.827 local terms energy: -536.180496 where: bonds (distance) C4'-P energy: -84.935 bonds (distance) P-C4' energy: -107.145 flat angles C4'-P-C4' energy: -113.133 flat angles P-C4'-P energy: -74.671 tors. eta vs tors. theta energy: -156.296 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1869.274215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.274215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.741035 (E_RNA) where: Base-Base interactions energy: -1350.533 where: short stacking energy: -596.961 Base-Backbone interact. energy: -1.604 local terms energy: -529.603582 where: bonds (distance) C4'-P energy: -103.372 bonds (distance) P-C4' energy: -87.329 flat angles C4'-P-C4' energy: -111.519 flat angles P-C4'-P energy: -83.341 tors. eta vs tors. theta energy: -144.043 Dist. restrs. and SS energy: 12.467 (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: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1887.658016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.658016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.963214 (E_RNA) where: Base-Base interactions energy: -1350.892 where: short stacking energy: -585.679 Base-Backbone interact. energy: 1.117 local terms energy: -546.187729 where: bonds (distance) C4'-P energy: -109.480 bonds (distance) P-C4' energy: -108.527 flat angles C4'-P-C4' energy: -109.656 flat angles P-C4'-P energy: -64.562 tors. eta vs tors. theta energy: -153.963 Dist. restrs. and SS energy: 8.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1862.534416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.534416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.342531 (E_RNA) where: Base-Base interactions energy: -1380.992 where: short stacking energy: -569.628 Base-Backbone interact. energy: -1.474 local terms energy: -485.876609 where: bonds (distance) C4'-P energy: -88.674 bonds (distance) P-C4' energy: -95.799 flat angles C4'-P-C4' energy: -95.318 flat angles P-C4'-P energy: -58.091 tors. eta vs tors. theta energy: -147.995 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1692.685686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.685686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.251273 (E_RNA) where: Base-Base interactions energy: -1198.228 where: short stacking energy: -488.535 Base-Backbone interact. energy: -2.140 local terms energy: -496.883732 where: bonds (distance) C4'-P energy: -87.941 bonds (distance) P-C4' energy: -107.285 flat angles C4'-P-C4' energy: -108.684 flat angles P-C4'-P energy: -61.719 tors. eta vs tors. theta energy: -131.254 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1627.047882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.047882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.386996 (E_RNA) where: Base-Base interactions energy: -1164.594 where: short stacking energy: -474.494 Base-Backbone interact. energy: -1.349 local terms energy: -466.444199 where: bonds (distance) C4'-P energy: -86.702 bonds (distance) P-C4' energy: -94.638 flat angles C4'-P-C4' energy: -102.342 flat angles P-C4'-P energy: -58.413 tors. eta vs tors. theta energy: -124.349 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1583.021831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.021831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.220206 (E_RNA) where: Base-Base interactions energy: -1150.093 where: short stacking energy: -460.120 Base-Backbone interact. energy: -0.807 local terms energy: -442.320875 where: bonds (distance) C4'-P energy: -85.025 bonds (distance) P-C4' energy: -86.505 flat angles C4'-P-C4' energy: -110.039 flat angles P-C4'-P energy: -53.750 tors. eta vs tors. theta energy: -107.003 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2247.699306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.699306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.692861 (E_RNA) where: Base-Base interactions energy: -1624.076 where: short stacking energy: -683.616 Base-Backbone interact. energy: -3.181 local terms energy: -624.435982 where: bonds (distance) C4'-P energy: -92.541 bonds (distance) P-C4' energy: -121.268 flat angles C4'-P-C4' energy: -131.393 flat angles P-C4'-P energy: -81.605 tors. eta vs tors. theta energy: -197.629 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2158.770600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.770600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.444226 (E_RNA) where: Base-Base interactions energy: -1552.906 where: short stacking energy: -640.763 Base-Backbone interact. energy: 1.137 local terms energy: -611.675329 where: bonds (distance) C4'-P energy: -99.571 bonds (distance) P-C4' energy: -124.525 flat angles C4'-P-C4' energy: -132.074 flat angles P-C4'-P energy: -84.170 tors. eta vs tors. theta energy: -171.335 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: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2089.933185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.933185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.545250 (E_RNA) where: Base-Base interactions energy: -1527.769 where: short stacking energy: -627.864 Base-Backbone interact. energy: -0.900 local terms energy: -569.875558 where: bonds (distance) C4'-P energy: -94.184 bonds (distance) P-C4' energy: -106.152 flat angles C4'-P-C4' energy: -115.645 flat angles P-C4'-P energy: -83.290 tors. eta vs tors. theta energy: -170.605 Dist. restrs. and SS energy: 8.612 (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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2037.369917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.369917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.356365 (E_RNA) where: Base-Base interactions energy: -1447.170 where: short stacking energy: -594.351 Base-Backbone interact. energy: -2.515 local terms energy: -594.672082 where: bonds (distance) C4'-P energy: -107.390 bonds (distance) P-C4' energy: -115.914 flat angles C4'-P-C4' energy: -122.879 flat angles P-C4'-P energy: -84.536 tors. eta vs tors. theta energy: -163.953 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1897.224448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.224448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.106728 (E_RNA) where: Base-Base interactions energy: -1353.330 where: short stacking energy: -581.871 Base-Backbone interact. energy: -0.605 local terms energy: -553.172153 where: bonds (distance) C4'-P energy: -98.565 bonds (distance) P-C4' energy: -104.250 flat angles C4'-P-C4' energy: -114.534 flat angles P-C4'-P energy: -76.633 tors. eta vs tors. theta energy: -159.191 Dist. restrs. and SS energy: 9.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1843.271482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.271482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.737462 (E_RNA) where: Base-Base interactions energy: -1355.584 where: short stacking energy: -545.825 Base-Backbone interact. energy: -1.701 local terms energy: -493.452322 where: bonds (distance) C4'-P energy: -78.819 bonds (distance) P-C4' energy: -96.752 flat angles C4'-P-C4' energy: -115.571 flat angles P-C4'-P energy: -70.538 tors. eta vs tors. theta energy: -131.774 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1807.913160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.913160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.859587 (E_RNA) where: Base-Base interactions energy: -1283.268 where: short stacking energy: -545.931 Base-Backbone interact. energy: -0.502 local terms energy: -528.090117 where: bonds (distance) C4'-P energy: -97.886 bonds (distance) P-C4' energy: -91.155 flat angles C4'-P-C4' energy: -107.771 flat angles P-C4'-P energy: -83.883 tors. eta vs tors. theta energy: -147.395 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1720.914275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.914275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.682574 (E_RNA) where: Base-Base interactions energy: -1242.577 where: short stacking energy: -516.392 Base-Backbone interact. energy: 3.255 local terms energy: -487.360670 where: bonds (distance) C4'-P energy: -90.228 bonds (distance) P-C4' energy: -84.194 flat angles C4'-P-C4' energy: -109.709 flat angles P-C4'-P energy: -68.955 tors. eta vs tors. theta energy: -134.275 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: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1658.720808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.720808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.490200 (E_RNA) where: Base-Base interactions energy: -1181.383 where: short stacking energy: -491.867 Base-Backbone interact. energy: 0.547 local terms energy: -482.654354 where: bonds (distance) C4'-P energy: -78.255 bonds (distance) P-C4' energy: -106.526 flat angles C4'-P-C4' energy: -94.547 flat angles P-C4'-P energy: -65.251 tors. eta vs tors. theta energy: -138.075 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1592.995006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.995006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.752933 (E_RNA) where: Base-Base interactions energy: -1176.840 where: short stacking energy: -482.010 Base-Backbone interact. energy: 1.360 local terms energy: -427.273065 where: bonds (distance) C4'-P energy: -76.550 bonds (distance) P-C4' energy: -84.083 flat angles C4'-P-C4' energy: -103.369 flat angles P-C4'-P energy: -53.234 tors. eta vs tors. theta energy: -110.037 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2241.240058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.240058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.230252 (E_RNA) where: Base-Base interactions energy: -1592.576 where: short stacking energy: -683.123 Base-Backbone interact. energy: -2.795 local terms energy: -649.859531 where: bonds (distance) C4'-P energy: -116.631 bonds (distance) P-C4' energy: -107.133 flat angles C4'-P-C4' energy: -132.059 flat angles P-C4'-P energy: -95.244 tors. eta vs tors. theta energy: -198.792 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: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2138.792275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.792275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.163893 (E_RNA) where: Base-Base interactions energy: -1548.047 where: short stacking energy: -643.089 Base-Backbone interact. energy: -2.968 local terms energy: -589.148320 where: bonds (distance) C4'-P energy: -101.379 bonds (distance) P-C4' energy: -105.824 flat angles C4'-P-C4' energy: -122.789 flat angles P-C4'-P energy: -80.604 tors. eta vs tors. theta energy: -178.552 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2103.211310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.211310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.496123 (E_RNA) where: Base-Base interactions energy: -1507.301 where: short stacking energy: -628.602 Base-Backbone interact. energy: -2.039 local terms energy: -599.156585 where: bonds (distance) C4'-P energy: -106.110 bonds (distance) P-C4' energy: -97.248 flat angles C4'-P-C4' energy: -118.630 flat angles P-C4'-P energy: -102.538 tors. eta vs tors. theta energy: -174.630 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: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2032.959409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.959409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.307735 (E_RNA) where: Base-Base interactions energy: -1451.030 where: short stacking energy: -616.684 Base-Backbone interact. energy: -2.819 local terms energy: -590.458809 where: bonds (distance) C4'-P energy: -106.569 bonds (distance) P-C4' energy: -107.400 flat angles C4'-P-C4' energy: -124.524 flat angles P-C4'-P energy: -89.131 tors. eta vs tors. theta energy: -162.836 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: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1942.892032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.892032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.237900 (E_RNA) where: Base-Base interactions energy: -1391.110 where: short stacking energy: -584.117 Base-Backbone interact. energy: -1.205 local terms energy: -561.922455 where: bonds (distance) C4'-P energy: -95.019 bonds (distance) P-C4' energy: -106.304 flat angles C4'-P-C4' energy: -120.435 flat angles P-C4'-P energy: -77.158 tors. eta vs tors. theta energy: -163.008 Dist. restrs. and SS energy: 11.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1879.050956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.050956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.088629 (E_RNA) where: Base-Base interactions energy: -1359.845 where: short stacking energy: -543.280 Base-Backbone interact. energy: -2.949 local terms energy: -526.295256 where: bonds (distance) C4'-P energy: -95.926 bonds (distance) P-C4' energy: -97.020 flat angles C4'-P-C4' energy: -113.644 flat angles P-C4'-P energy: -75.621 tors. eta vs tors. theta energy: -144.084 Dist. restrs. and SS energy: 10.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1736.927764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.927764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.399431 (E_RNA) where: Base-Base interactions energy: -1250.689 where: short stacking energy: -509.596 Base-Backbone interact. energy: 0.435 local terms energy: -492.144950 where: bonds (distance) C4'-P energy: -89.033 bonds (distance) P-C4' energy: -92.573 flat angles C4'-P-C4' energy: -109.412 flat angles P-C4'-P energy: -77.968 tors. eta vs tors. theta energy: -123.160 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: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1732.422713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.422713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.711882 (E_RNA) where: Base-Base interactions energy: -1232.741 where: short stacking energy: -535.774 Base-Backbone interact. energy: 5.537 local terms energy: -511.507827 where: bonds (distance) C4'-P energy: -92.984 bonds (distance) P-C4' energy: -103.349 flat angles C4'-P-C4' energy: -113.557 flat angles P-C4'-P energy: -72.098 tors. eta vs tors. theta energy: -129.520 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1585.502934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.502934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.840279 (E_RNA) where: Base-Base interactions energy: -1165.502 where: short stacking energy: -480.814 Base-Backbone interact. energy: 4.588 local terms energy: -431.926091 where: bonds (distance) C4'-P energy: -78.760 bonds (distance) P-C4' energy: -74.997 flat angles C4'-P-C4' energy: -99.945 flat angles P-C4'-P energy: -57.728 tors. eta vs tors. theta energy: -120.497 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1587.861133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.861133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.391463 (E_RNA) where: Base-Base interactions energy: -1158.806 where: short stacking energy: -472.504 Base-Backbone interact. energy: 3.474 local terms energy: -440.060017 where: bonds (distance) C4'-P energy: -78.531 bonds (distance) P-C4' energy: -95.386 flat angles C4'-P-C4' energy: -102.963 flat angles P-C4'-P energy: -49.115 tors. eta vs tors. theta energy: -114.067 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: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2282.492576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.492576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.421447 (E_RNA) where: Base-Base interactions energy: -1645.627 where: short stacking energy: -702.668 Base-Backbone interact. energy: -2.390 local terms energy: -637.405042 where: bonds (distance) C4'-P energy: -106.050 bonds (distance) P-C4' energy: -117.929 flat angles C4'-P-C4' energy: -120.703 flat angles P-C4'-P energy: -94.866 tors. eta vs tors. theta energy: -197.857 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2155.727683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.727683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.739104 (E_RNA) where: Base-Base interactions energy: -1543.686 where: short stacking energy: -629.852 Base-Backbone interact. energy: -2.724 local terms energy: -610.328827 where: bonds (distance) C4'-P energy: -114.688 bonds (distance) P-C4' energy: -115.882 flat angles C4'-P-C4' energy: -134.592 flat angles P-C4'-P energy: -77.318 tors. eta vs tors. theta energy: -167.850 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2084.725128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.725128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.887733 (E_RNA) where: Base-Base interactions energy: -1494.257 where: short stacking energy: -623.664 Base-Backbone interact. energy: -0.841 local terms energy: -594.789149 where: bonds (distance) C4'-P energy: -99.126 bonds (distance) P-C4' energy: -114.577 flat angles C4'-P-C4' energy: -121.964 flat angles P-C4'-P energy: -92.251 tors. eta vs tors. theta energy: -166.871 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2007.243056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.243056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.391215 (E_RNA) where: Base-Base interactions energy: -1448.048 where: short stacking energy: -593.681 Base-Backbone interact. energy: -1.902 local terms energy: -568.441729 where: bonds (distance) C4'-P energy: -92.225 bonds (distance) P-C4' energy: -103.761 flat angles C4'-P-C4' energy: -124.255 flat angles P-C4'-P energy: -90.402 tors. eta vs tors. theta energy: -157.799 Dist. restrs. and SS energy: 11.148 (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: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1968.903123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.903123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.564438 (E_RNA) where: Base-Base interactions energy: -1410.368 where: short stacking energy: -600.774 Base-Backbone interact. energy: -2.659 local terms energy: -568.537609 where: bonds (distance) C4'-P energy: -101.042 bonds (distance) P-C4' energy: -109.209 flat angles C4'-P-C4' energy: -116.861 flat angles P-C4'-P energy: -84.734 tors. eta vs tors. theta energy: -156.692 Dist. restrs. and SS energy: 12.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1889.198983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.198983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.973641 (E_RNA) where: Base-Base interactions energy: -1380.053 where: short stacking energy: -552.170 Base-Backbone interact. energy: -2.080 local terms energy: -513.840556 where: bonds (distance) C4'-P energy: -101.286 bonds (distance) P-C4' energy: -85.654 flat angles C4'-P-C4' energy: -107.701 flat angles P-C4'-P energy: -76.042 tors. eta vs tors. theta energy: -143.158 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1788.351598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.351598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.931587 (E_RNA) where: Base-Base interactions energy: -1248.408 where: short stacking energy: -519.629 Base-Backbone interact. energy: 1.261 local terms energy: -546.784563 where: bonds (distance) C4'-P energy: -102.466 bonds (distance) P-C4' energy: -107.683 flat angles C4'-P-C4' energy: -117.262 flat angles P-C4'-P energy: -79.520 tors. eta vs tors. theta energy: -139.853 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1690.933296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.933296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.095401 (E_RNA) where: Base-Base interactions energy: -1230.106 where: short stacking energy: -518.103 Base-Backbone interact. energy: 0.883 local terms energy: -470.872229 where: bonds (distance) C4'-P energy: -87.185 bonds (distance) P-C4' energy: -88.445 flat angles C4'-P-C4' energy: -101.399 flat angles P-C4'-P energy: -64.483 tors. eta vs tors. theta energy: -129.360 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1581.136482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.136482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.414426 (E_RNA) where: Base-Base interactions energy: -1153.385 where: short stacking energy: -481.312 Base-Backbone interact. energy: -3.067 local terms energy: -434.961880 where: bonds (distance) C4'-P energy: -76.480 bonds (distance) P-C4' energy: -94.141 flat angles C4'-P-C4' energy: -86.069 flat angles P-C4'-P energy: -62.374 tors. eta vs tors. theta energy: -115.897 Dist. restrs. and SS energy: 10.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1641.523273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.523273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.263430 (E_RNA) where: Base-Base interactions energy: -1187.569 where: short stacking energy: -488.921 Base-Backbone interact. energy: -2.182 local terms energy: -458.512727 where: bonds (distance) C4'-P energy: -78.012 bonds (distance) P-C4' energy: -94.392 flat angles C4'-P-C4' energy: -107.452 flat angles P-C4'-P energy: -70.666 tors. eta vs tors. theta energy: -107.991 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: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2279.696548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.696548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.792619 (E_RNA) where: Base-Base interactions energy: -1646.318 where: short stacking energy: -695.312 Base-Backbone interact. energy: -2.743 local terms energy: -634.730811 where: bonds (distance) C4'-P energy: -109.002 bonds (distance) P-C4' energy: -117.745 flat angles C4'-P-C4' energy: -130.302 flat angles P-C4'-P energy: -80.449 tors. eta vs tors. theta energy: -197.233 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2169.081816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.081816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.208454 (E_RNA) where: Base-Base interactions energy: -1564.043 where: short stacking energy: -645.834 Base-Backbone interact. energy: -2.400 local terms energy: -604.765518 where: bonds (distance) C4'-P energy: -110.043 bonds (distance) P-C4' energy: -108.938 flat angles C4'-P-C4' energy: -134.083 flat angles P-C4'-P energy: -85.232 tors. eta vs tors. theta energy: -166.470 Dist. restrs. and SS energy: 2.127 (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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2088.020727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.020727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.044532 (E_RNA) where: Base-Base interactions energy: -1518.641 where: short stacking energy: -647.571 Base-Backbone interact. energy: -3.601 local terms energy: -570.802870 where: bonds (distance) C4'-P energy: -109.756 bonds (distance) P-C4' energy: -101.218 flat angles C4'-P-C4' energy: -120.807 flat angles P-C4'-P energy: -65.263 tors. eta vs tors. theta energy: -173.759 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: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1987.648556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.648556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.007709 (E_RNA) where: Base-Base interactions energy: -1418.657 where: short stacking energy: -595.786 Base-Backbone interact. energy: -0.978 local terms energy: -575.372816 where: bonds (distance) C4'-P energy: -98.220 bonds (distance) P-C4' energy: -109.859 flat angles C4'-P-C4' energy: -123.256 flat angles P-C4'-P energy: -79.742 tors. eta vs tors. theta energy: -164.296 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: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1939.681197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.681197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.241225 (E_RNA) where: Base-Base interactions energy: -1376.984 where: short stacking energy: -583.302 Base-Backbone interact. energy: -2.656 local terms energy: -569.601292 where: bonds (distance) C4'-P energy: -109.825 bonds (distance) P-C4' energy: -102.846 flat angles C4'-P-C4' energy: -113.349 flat angles P-C4'-P energy: -78.935 tors. eta vs tors. theta energy: -164.645 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1863.947411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.947411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.553072 (E_RNA) where: Base-Base interactions energy: -1344.783 where: short stacking energy: -555.981 Base-Backbone interact. energy: -0.449 local terms energy: -522.320855 where: bonds (distance) C4'-P energy: -92.793 bonds (distance) P-C4' energy: -99.435 flat angles C4'-P-C4' energy: -115.065 flat angles P-C4'-P energy: -75.079 tors. eta vs tors. theta energy: -139.948 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1775.564834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.564834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.084661 (E_RNA) where: Base-Base interactions energy: -1264.133 where: short stacking energy: -548.076 Base-Backbone interact. energy: -2.506 local terms energy: -516.446087 where: bonds (distance) C4'-P energy: -81.121 bonds (distance) P-C4' energy: -96.067 flat angles C4'-P-C4' energy: -115.700 flat angles P-C4'-P energy: -76.317 tors. eta vs tors. theta energy: -147.241 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: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1697.418670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.418670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.563558 (E_RNA) where: Base-Base interactions energy: -1219.105 where: short stacking energy: -496.706 Base-Backbone interact. energy: 0.506 local terms energy: -483.965077 where: bonds (distance) C4'-P energy: -98.909 bonds (distance) P-C4' energy: -89.438 flat angles C4'-P-C4' energy: -112.356 flat angles P-C4'-P energy: -53.555 tors. eta vs tors. theta energy: -129.707 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1643.959344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.959344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.295080 (E_RNA) where: Base-Base interactions energy: -1170.377 where: short stacking energy: -476.928 Base-Backbone interact. energy: -2.077 local terms energy: -477.841038 where: bonds (distance) C4'-P energy: -92.104 bonds (distance) P-C4' energy: -85.924 flat angles C4'-P-C4' energy: -104.522 flat angles P-C4'-P energy: -77.597 tors. eta vs tors. theta energy: -117.694 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1497.858175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.858175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.544052 (E_RNA) where: Base-Base interactions energy: -1060.918 where: short stacking energy: -427.604 Base-Backbone interact. energy: -1.382 local terms energy: -447.244089 where: bonds (distance) C4'-P energy: -92.426 bonds (distance) P-C4' energy: -93.253 flat angles C4'-P-C4' energy: -94.141 flat angles P-C4'-P energy: -64.287 tors. eta vs tors. theta energy: -103.138 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: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2262.271421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.271421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.991292 (E_RNA) where: Base-Base interactions energy: -1620.928 where: short stacking energy: -703.295 Base-Backbone interact. energy: -2.075 local terms energy: -643.988043 where: bonds (distance) C4'-P energy: -120.525 bonds (distance) P-C4' energy: -99.610 flat angles C4'-P-C4' energy: -134.992 flat angles P-C4'-P energy: -95.514 tors. eta vs tors. theta energy: -193.347 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2184.193963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.193963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.172316 (E_RNA) where: Base-Base interactions energy: -1568.801 where: short stacking energy: -642.089 Base-Backbone interact. energy: -1.043 local terms energy: -615.328225 where: bonds (distance) C4'-P energy: -97.087 bonds (distance) P-C4' energy: -121.574 flat angles C4'-P-C4' energy: -134.651 flat angles P-C4'-P energy: -87.092 tors. eta vs tors. theta energy: -174.923 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2070.560463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.560463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.297396 (E_RNA) where: Base-Base interactions energy: -1485.050 where: short stacking energy: -614.945 Base-Backbone interact. energy: -3.033 local terms energy: -587.214532 where: bonds (distance) C4'-P energy: -95.449 bonds (distance) P-C4' energy: -97.841 flat angles C4'-P-C4' energy: -130.075 flat angles P-C4'-P energy: -86.685 tors. eta vs tors. theta energy: -177.164 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2020.639512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.639512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.535463 (E_RNA) where: Base-Base interactions energy: -1462.790 where: short stacking energy: -613.007 Base-Backbone interact. energy: -3.955 local terms energy: -560.790200 where: bonds (distance) C4'-P energy: -95.683 bonds (distance) P-C4' energy: -114.132 flat angles C4'-P-C4' energy: -119.083 flat angles P-C4'-P energy: -62.087 tors. eta vs tors. theta energy: -169.806 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1917.215439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.215439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.013896 (E_RNA) where: Base-Base interactions energy: -1367.955 where: short stacking energy: -591.135 Base-Backbone interact. energy: -2.102 local terms energy: -558.957005 where: bonds (distance) C4'-P energy: -109.461 bonds (distance) P-C4' energy: -90.597 flat angles C4'-P-C4' energy: -126.763 flat angles P-C4'-P energy: -76.263 tors. eta vs tors. theta energy: -155.873 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: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1792.705700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.705700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.960685 (E_RNA) where: Base-Base interactions energy: -1274.750 where: short stacking energy: -537.056 Base-Backbone interact. energy: -1.776 local terms energy: -524.433932 where: bonds (distance) C4'-P energy: -94.940 bonds (distance) P-C4' energy: -103.306 flat angles C4'-P-C4' energy: -118.621 flat angles P-C4'-P energy: -73.033 tors. eta vs tors. theta energy: -134.534 Dist. restrs. and SS energy: 8.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1853.657499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.657499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.285164 (E_RNA) where: Base-Base interactions energy: -1356.917 where: short stacking energy: -547.047 Base-Backbone interact. energy: -2.821 local terms energy: -499.547616 where: bonds (distance) C4'-P energy: -69.752 bonds (distance) P-C4' energy: -98.152 flat angles C4'-P-C4' energy: -107.515 flat angles P-C4'-P energy: -68.634 tors. eta vs tors. theta energy: -155.495 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: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1739.485216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.485216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.692812 (E_RNA) where: Base-Base interactions energy: -1254.262 where: short stacking energy: -520.278 Base-Backbone interact. energy: -0.155 local terms energy: -495.275615 where: bonds (distance) C4'-P energy: -89.344 bonds (distance) P-C4' energy: -99.971 flat angles C4'-P-C4' energy: -115.156 flat angles P-C4'-P energy: -58.141 tors. eta vs tors. theta energy: -132.663 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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1683.626247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.626247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.249157 (E_RNA) where: Base-Base interactions energy: -1215.874 where: short stacking energy: -505.393 Base-Backbone interact. energy: -0.962 local terms energy: -473.413389 where: bonds (distance) C4'-P energy: -80.415 bonds (distance) P-C4' energy: -90.016 flat angles C4'-P-C4' energy: -110.543 flat angles P-C4'-P energy: -69.468 tors. eta vs tors. theta energy: -122.971 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1552.857097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.857097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.791682 (E_RNA) where: Base-Base interactions energy: -1134.706 where: short stacking energy: -457.957 Base-Backbone interact. energy: 4.313 local terms energy: -429.399222 where: bonds (distance) C4'-P energy: -63.279 bonds (distance) P-C4' energy: -99.061 flat angles C4'-P-C4' energy: -100.819 flat angles P-C4'-P energy: -58.980 tors. eta vs tors. theta energy: -107.260 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2241.998169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.998169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.195855 (E_RNA) where: Base-Base interactions energy: -1616.760 where: short stacking energy: -677.917 Base-Backbone interact. energy: -2.245 local terms energy: -626.190839 where: bonds (distance) C4'-P energy: -100.047 bonds (distance) P-C4' energy: -115.438 flat angles C4'-P-C4' energy: -134.127 flat angles P-C4'-P energy: -89.245 tors. eta vs tors. theta energy: -187.334 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2148.415789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.415789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.244417 (E_RNA) where: Base-Base interactions energy: -1565.150 where: short stacking energy: -633.143 Base-Backbone interact. energy: 4.316 local terms energy: -590.410924 where: bonds (distance) C4'-P energy: -106.295 bonds (distance) P-C4' energy: -110.231 flat angles C4'-P-C4' energy: -132.396 flat angles P-C4'-P energy: -63.703 tors. eta vs tors. theta energy: -177.785 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2089.538757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.538757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.061777 (E_RNA) where: Base-Base interactions energy: -1500.417 where: short stacking energy: -630.185 Base-Backbone interact. energy: -1.817 local terms energy: -592.827178 where: bonds (distance) C4'-P energy: -104.113 bonds (distance) P-C4' energy: -104.165 flat angles C4'-P-C4' energy: -131.326 flat angles P-C4'-P energy: -75.633 tors. eta vs tors. theta energy: -177.590 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: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1985.182207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.182207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.971731 (E_RNA) where: Base-Base interactions energy: -1434.129 where: short stacking energy: -609.854 Base-Backbone interact. energy: -0.785 local terms energy: -560.057314 where: bonds (distance) C4'-P energy: -102.001 bonds (distance) P-C4' energy: -101.801 flat angles C4'-P-C4' energy: -114.577 flat angles P-C4'-P energy: -80.881 tors. eta vs tors. theta energy: -160.798 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1919.480547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.480547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.902454 (E_RNA) where: Base-Base interactions energy: -1371.726 where: short stacking energy: -599.161 Base-Backbone interact. energy: -0.421 local terms energy: -556.755179 where: bonds (distance) C4'-P energy: -100.693 bonds (distance) P-C4' energy: -98.792 flat angles C4'-P-C4' energy: -117.157 flat angles P-C4'-P energy: -85.542 tors. eta vs tors. theta energy: -154.572 Dist. restrs. and SS energy: 9.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1762.368710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.368710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.127143 (E_RNA) where: Base-Base interactions energy: -1281.578 where: short stacking energy: -530.701 Base-Backbone interact. energy: -1.166 local terms energy: -487.383383 where: bonds (distance) C4'-P energy: -97.861 bonds (distance) P-C4' energy: -97.604 flat angles C4'-P-C4' energy: -98.545 flat angles P-C4'-P energy: -63.826 tors. eta vs tors. theta energy: -129.547 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1818.305483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.305483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.478547 (E_RNA) where: Base-Base interactions energy: -1349.985 where: short stacking energy: -519.494 Base-Backbone interact. energy: -0.348 local terms energy: -472.145026 where: bonds (distance) C4'-P energy: -89.271 bonds (distance) P-C4' energy: -70.890 flat angles C4'-P-C4' energy: -99.299 flat angles P-C4'-P energy: -77.887 tors. eta vs tors. theta energy: -134.798 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: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1716.756427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.756427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.082078 (E_RNA) where: Base-Base interactions energy: -1233.723 where: short stacking energy: -507.819 Base-Backbone interact. energy: -2.943 local terms energy: -483.416548 where: bonds (distance) C4'-P energy: -91.852 bonds (distance) P-C4' energy: -92.082 flat angles C4'-P-C4' energy: -118.764 flat angles P-C4'-P energy: -60.735 tors. eta vs tors. theta energy: -119.983 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1666.345955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.345955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.618282 (E_RNA) where: Base-Base interactions energy: -1204.102 where: short stacking energy: -507.770 Base-Backbone interact. energy: -0.002 local terms energy: -465.513571 where: bonds (distance) C4'-P energy: -80.713 bonds (distance) P-C4' energy: -99.633 flat angles C4'-P-C4' energy: -94.564 flat angles P-C4'-P energy: -69.885 tors. eta vs tors. theta energy: -120.719 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1507.097601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.097601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.585166 (E_RNA) where: Base-Base interactions energy: -1088.869 where: short stacking energy: -430.442 Base-Backbone interact. energy: 2.580 local terms energy: -427.296176 where: bonds (distance) C4'-P energy: -76.987 bonds (distance) P-C4' energy: -79.362 flat angles C4'-P-C4' energy: -89.664 flat angles P-C4'-P energy: -74.676 tors. eta vs tors. theta energy: -106.608 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2227.228621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.228621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.440631 (E_RNA) where: Base-Base interactions energy: -1587.417 where: short stacking energy: -674.574 Base-Backbone interact. energy: -2.147 local terms energy: -641.877042 where: bonds (distance) C4'-P energy: -110.017 bonds (distance) P-C4' energy: -118.217 flat angles C4'-P-C4' energy: -133.499 flat angles P-C4'-P energy: -89.819 tors. eta vs tors. theta energy: -190.325 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2166.459385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.459385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.610704 (E_RNA) where: Base-Base interactions energy: -1559.162 where: short stacking energy: -647.940 Base-Backbone interact. energy: -1.637 local terms energy: -607.811871 where: bonds (distance) C4'-P energy: -113.077 bonds (distance) P-C4' energy: -113.323 flat angles C4'-P-C4' energy: -120.966 flat angles P-C4'-P energy: -80.373 tors. eta vs tors. theta energy: -180.074 Dist. restrs. and SS energy: 2.151 (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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2096.816750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.816750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.323887 (E_RNA) where: Base-Base interactions energy: -1517.548 where: short stacking energy: -654.440 Base-Backbone interact. energy: -1.104 local terms energy: -583.672080 where: bonds (distance) C4'-P energy: -104.049 bonds (distance) P-C4' energy: -107.306 flat angles C4'-P-C4' energy: -127.396 flat angles P-C4'-P energy: -64.965 tors. eta vs tors. theta energy: -179.957 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1983.620255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.620255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.916394 (E_RNA) where: Base-Base interactions energy: -1415.079 where: short stacking energy: -578.154 Base-Backbone interact. energy: -1.474 local terms energy: -577.362941 where: bonds (distance) C4'-P energy: -102.236 bonds (distance) P-C4' energy: -111.317 flat angles C4'-P-C4' energy: -121.575 flat angles P-C4'-P energy: -81.323 tors. eta vs tors. theta energy: -160.912 Dist. restrs. and SS energy: 10.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1898.174360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.174360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.832942 (E_RNA) where: Base-Base interactions energy: -1363.016 where: short stacking energy: -577.999 Base-Backbone interact. energy: 1.889 local terms energy: -546.705841 where: bonds (distance) C4'-P energy: -108.135 bonds (distance) P-C4' energy: -98.625 flat angles C4'-P-C4' energy: -114.700 flat angles P-C4'-P energy: -74.579 tors. eta vs tors. theta energy: -150.668 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1782.101309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.101309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.252512 (E_RNA) where: Base-Base interactions energy: -1283.116 where: short stacking energy: -522.863 Base-Backbone interact. energy: 1.274 local terms energy: -505.410198 where: bonds (distance) C4'-P energy: -100.201 bonds (distance) P-C4' energy: -95.371 flat angles C4'-P-C4' energy: -107.051 flat angles P-C4'-P energy: -77.383 tors. eta vs tors. theta energy: -125.405 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: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1832.599643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.599643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.627166 (E_RNA) where: Base-Base interactions energy: -1335.488 where: short stacking energy: -534.439 Base-Backbone interact. energy: -1.153 local terms energy: -499.985911 where: bonds (distance) C4'-P energy: -93.725 bonds (distance) P-C4' energy: -82.450 flat angles C4'-P-C4' energy: -112.395 flat angles P-C4'-P energy: -70.081 tors. eta vs tors. theta energy: -141.335 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1727.586030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.586030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.002557 (E_RNA) where: Base-Base interactions energy: -1255.649 where: short stacking energy: -537.422 Base-Backbone interact. energy: -2.681 local terms energy: -473.671698 where: bonds (distance) C4'-P energy: -78.461 bonds (distance) P-C4' energy: -71.390 flat angles C4'-P-C4' energy: -119.601 flat angles P-C4'-P energy: -77.800 tors. eta vs tors. theta energy: -126.420 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1637.813144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.813144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.900801 (E_RNA) where: Base-Base interactions energy: -1182.925 where: short stacking energy: -487.482 Base-Backbone interact. energy: -0.712 local terms energy: -462.263574 where: bonds (distance) C4'-P energy: -86.286 bonds (distance) P-C4' energy: -105.118 flat angles C4'-P-C4' energy: -98.185 flat angles P-C4'-P energy: -60.983 tors. eta vs tors. theta energy: -111.693 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1530.862161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.862161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.270273 (E_RNA) where: Base-Base interactions energy: -1091.022 where: short stacking energy: -454.445 Base-Backbone interact. energy: -1.696 local terms energy: -449.551740 where: bonds (distance) C4'-P energy: -83.199 bonds (distance) P-C4' energy: -94.604 flat angles C4'-P-C4' energy: -93.570 flat angles P-C4'-P energy: -57.105 tors. eta vs tors. theta energy: -121.074 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: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2239.124422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.124422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.127160 (E_RNA) where: Base-Base interactions energy: -1612.139 where: short stacking energy: -680.673 Base-Backbone interact. energy: -3.390 local terms energy: -626.598019 where: bonds (distance) C4'-P energy: -107.207 bonds (distance) P-C4' energy: -112.827 flat angles C4'-P-C4' energy: -135.334 flat angles P-C4'-P energy: -82.201 tors. eta vs tors. theta energy: -189.028 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2159.401392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.401392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.891816 (E_RNA) where: Base-Base interactions energy: -1567.343 where: short stacking energy: -660.088 Base-Backbone interact. energy: -2.127 local terms energy: -592.421169 where: bonds (distance) C4'-P energy: -104.268 bonds (distance) P-C4' energy: -115.592 flat angles C4'-P-C4' energy: -117.146 flat angles P-C4'-P energy: -80.747 tors. eta vs tors. theta energy: -174.667 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2099.471398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.471398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.262759 (E_RNA) where: Base-Base interactions energy: -1506.555 where: short stacking energy: -644.620 Base-Backbone interact. energy: 4.636 local terms energy: -603.343633 where: bonds (distance) C4'-P energy: -108.686 bonds (distance) P-C4' energy: -112.309 flat angles C4'-P-C4' energy: -122.928 flat angles P-C4'-P energy: -81.683 tors. eta vs tors. theta energy: -177.738 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1993.989407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.989407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.277388 (E_RNA) where: Base-Base interactions energy: -1451.495 where: short stacking energy: -588.117 Base-Backbone interact. energy: -4.029 local terms energy: -547.753557 where: bonds (distance) C4'-P energy: -89.300 bonds (distance) P-C4' energy: -97.554 flat angles C4'-P-C4' energy: -111.918 flat angles P-C4'-P energy: -81.842 tors. eta vs tors. theta energy: -167.140 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: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1899.185644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.185644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.650917 (E_RNA) where: Base-Base interactions energy: -1357.073 where: short stacking energy: -592.585 Base-Backbone interact. energy: 0.356 local terms energy: -553.933998 where: bonds (distance) C4'-P energy: -113.516 bonds (distance) P-C4' energy: -93.667 flat angles C4'-P-C4' energy: -115.212 flat angles P-C4'-P energy: -72.224 tors. eta vs tors. theta energy: -159.314 Dist. restrs. and SS energy: 11.465 (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: 442 Temperature: 1.150000 Total energy: -1788.527380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.527380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.082600 (E_RNA) where: Base-Base interactions energy: -1272.997 where: short stacking energy: -534.265 Base-Backbone interact. energy: -2.847 local terms energy: -520.238442 where: bonds (distance) C4'-P energy: -101.918 bonds (distance) P-C4' energy: -94.812 flat angles C4'-P-C4' energy: -118.914 flat angles P-C4'-P energy: -63.024 tors. eta vs tors. theta energy: -141.570 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1853.516647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.516647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.592280 (E_RNA) where: Base-Base interactions energy: -1333.855 where: short stacking energy: -555.589 Base-Backbone interact. energy: -1.390 local terms energy: -523.347545 where: bonds (distance) C4'-P energy: -95.849 bonds (distance) P-C4' energy: -102.972 flat angles C4'-P-C4' energy: -105.868 flat angles P-C4'-P energy: -76.409 tors. eta vs tors. theta energy: -142.249 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1734.033256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.033256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.266168 (E_RNA) where: Base-Base interactions energy: -1272.263 where: short stacking energy: -529.021 Base-Backbone interact. energy: 3.646 local terms energy: -471.649862 where: bonds (distance) C4'-P energy: -94.649 bonds (distance) P-C4' energy: -90.093 flat angles C4'-P-C4' energy: -93.516 flat angles P-C4'-P energy: -64.809 tors. eta vs tors. theta energy: -128.582 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1611.882533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.882533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.266549 (E_RNA) where: Base-Base interactions energy: -1174.174 where: short stacking energy: -486.791 Base-Backbone interact. energy: -0.350 local terms energy: -444.742935 where: bonds (distance) C4'-P energy: -75.141 bonds (distance) P-C4' energy: -84.381 flat angles C4'-P-C4' energy: -107.422 flat angles P-C4'-P energy: -61.777 tors. eta vs tors. theta energy: -116.022 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1535.876751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.876751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.686974 (E_RNA) where: Base-Base interactions energy: -1136.043 where: short stacking energy: -470.899 Base-Backbone interact. energy: -0.762 local terms energy: -403.881771 where: bonds (distance) C4'-P energy: -78.928 bonds (distance) P-C4' energy: -82.727 flat angles C4'-P-C4' energy: -92.513 flat angles P-C4'-P energy: -49.729 tors. eta vs tors. theta energy: -99.984 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2258.235873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.235873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.058436 (E_RNA) where: Base-Base interactions energy: -1608.451 where: short stacking energy: -678.144 Base-Backbone interact. energy: -2.239 local terms energy: -650.368455 where: bonds (distance) C4'-P energy: -113.680 bonds (distance) P-C4' energy: -110.802 flat angles C4'-P-C4' energy: -139.409 flat angles P-C4'-P energy: -88.667 tors. eta vs tors. theta energy: -197.811 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: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2142.711015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.711015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.399836 (E_RNA) where: Base-Base interactions energy: -1545.691 where: short stacking energy: -662.865 Base-Backbone interact. energy: 0.569 local terms energy: -599.278503 where: bonds (distance) C4'-P energy: -100.194 bonds (distance) P-C4' energy: -106.453 flat angles C4'-P-C4' energy: -137.539 flat angles P-C4'-P energy: -84.449 tors. eta vs tors. theta energy: -170.643 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: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2070.329827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.329827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.286279 (E_RNA) where: Base-Base interactions energy: -1483.064 where: short stacking energy: -622.094 Base-Backbone interact. energy: 2.108 local terms energy: -594.330194 where: bonds (distance) C4'-P energy: -110.374 bonds (distance) P-C4' energy: -105.888 flat angles C4'-P-C4' energy: -125.216 flat angles P-C4'-P energy: -79.262 tors. eta vs tors. theta energy: -173.590 Dist. restrs. and SS energy: 4.956 (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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2007.039776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.039776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.529069 (E_RNA) where: Base-Base interactions energy: -1461.727 where: short stacking energy: -590.950 Base-Backbone interact. energy: -1.634 local terms energy: -554.168632 where: bonds (distance) C4'-P energy: -86.767 bonds (distance) P-C4' energy: -105.656 flat angles C4'-P-C4' energy: -131.841 flat angles P-C4'-P energy: -72.355 tors. eta vs tors. theta energy: -157.549 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: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1904.653006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.653006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.179636 (E_RNA) where: Base-Base interactions energy: -1368.117 where: short stacking energy: -564.910 Base-Backbone interact. energy: 3.043 local terms energy: -550.104868 where: bonds (distance) C4'-P energy: -100.085 bonds (distance) P-C4' energy: -115.356 flat angles C4'-P-C4' energy: -111.485 flat angles P-C4'-P energy: -71.649 tors. eta vs tors. theta energy: -151.530 Dist. restrs. and SS energy: 10.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1863.258650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.258650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.717093 (E_RNA) where: Base-Base interactions energy: -1361.397 where: short stacking energy: -534.724 Base-Backbone interact. energy: -0.706 local terms energy: -504.613837 where: bonds (distance) C4'-P energy: -93.735 bonds (distance) P-C4' energy: -99.783 flat angles C4'-P-C4' energy: -106.553 flat angles P-C4'-P energy: -67.151 tors. eta vs tors. theta energy: -137.392 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: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1773.040603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.040603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.836211 (E_RNA) where: Base-Base interactions energy: -1293.612 where: short stacking energy: -548.966 Base-Backbone interact. energy: -2.085 local terms energy: -480.140086 where: bonds (distance) C4'-P energy: -85.960 bonds (distance) P-C4' energy: -88.876 flat angles C4'-P-C4' energy: -107.103 flat angles P-C4'-P energy: -61.166 tors. eta vs tors. theta energy: -137.035 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1733.844507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.844507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.372275 (E_RNA) where: Base-Base interactions energy: -1283.270 where: short stacking energy: -528.332 Base-Backbone interact. energy: -2.751 local terms energy: -455.351518 where: bonds (distance) C4'-P energy: -80.688 bonds (distance) P-C4' energy: -82.506 flat angles C4'-P-C4' energy: -106.281 flat angles P-C4'-P energy: -49.750 tors. eta vs tors. theta energy: -136.127 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1609.663745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.663745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.514115 (E_RNA) where: Base-Base interactions energy: -1157.013 where: short stacking energy: -455.845 Base-Backbone interact. energy: -3.483 local terms energy: -456.017959 where: bonds (distance) C4'-P energy: -95.130 bonds (distance) P-C4' energy: -75.979 flat angles C4'-P-C4' energy: -113.459 flat angles P-C4'-P energy: -60.257 tors. eta vs tors. theta energy: -111.193 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: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1501.614303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.614303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.992596 (E_RNA) where: Base-Base interactions energy: -1092.158 where: short stacking energy: -439.367 Base-Backbone interact. energy: 0.625 local terms energy: -417.459636 where: bonds (distance) C4'-P energy: -89.077 bonds (distance) P-C4' energy: -74.446 flat angles C4'-P-C4' energy: -101.220 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -105.957 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: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2253.172789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.172789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.601011 (E_RNA) where: Base-Base interactions energy: -1591.147 where: short stacking energy: -690.607 Base-Backbone interact. energy: 1.350 local terms energy: -665.804234 where: bonds (distance) C4'-P energy: -121.387 bonds (distance) P-C4' energy: -115.098 flat angles C4'-P-C4' energy: -139.158 flat angles P-C4'-P energy: -97.031 tors. eta vs tors. theta energy: -193.130 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2172.128358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.128358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.879952 (E_RNA) where: Base-Base interactions energy: -1561.645 where: short stacking energy: -650.295 Base-Backbone interact. energy: -2.711 local terms energy: -610.523979 where: bonds (distance) C4'-P energy: -99.372 bonds (distance) P-C4' energy: -120.936 flat angles C4'-P-C4' energy: -130.059 flat angles P-C4'-P energy: -88.463 tors. eta vs tors. theta energy: -171.694 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: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2087.390853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.390853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.087893 (E_RNA) where: Base-Base interactions energy: -1503.474 where: short stacking energy: -620.907 Base-Backbone interact. energy: -2.166 local terms energy: -589.448450 where: bonds (distance) C4'-P energy: -104.514 bonds (distance) P-C4' energy: -96.056 flat angles C4'-P-C4' energy: -128.718 flat angles P-C4'-P energy: -89.099 tors. eta vs tors. theta energy: -171.061 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2029.589719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.589719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.684310 (E_RNA) where: Base-Base interactions energy: -1477.268 where: short stacking energy: -595.524 Base-Backbone interact. energy: 0.185 local terms energy: -566.601156 where: bonds (distance) C4'-P energy: -93.387 bonds (distance) P-C4' energy: -114.521 flat angles C4'-P-C4' energy: -112.724 flat angles P-C4'-P energy: -82.135 tors. eta vs tors. theta energy: -163.834 Dist. restrs. and SS energy: 14.095 (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: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1895.971474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.971474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.603454 (E_RNA) where: Base-Base interactions energy: -1369.474 where: short stacking energy: -573.239 Base-Backbone interact. energy: -0.429 local terms energy: -538.700573 where: bonds (distance) C4'-P energy: -88.546 bonds (distance) P-C4' energy: -100.166 flat angles C4'-P-C4' energy: -117.478 flat angles P-C4'-P energy: -73.378 tors. eta vs tors. theta energy: -159.133 Dist. restrs. and SS energy: 12.632 (S_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: 444 Temperature: 1.150000 Total energy: -1885.038470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.038470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.945105 (E_RNA) where: Base-Base interactions energy: -1366.776 where: short stacking energy: -553.508 Base-Backbone interact. energy: -2.244 local terms energy: -520.924910 where: bonds (distance) C4'-P energy: -86.928 bonds (distance) P-C4' energy: -94.826 flat angles C4'-P-C4' energy: -123.580 flat angles P-C4'-P energy: -66.777 tors. eta vs tors. theta energy: -148.814 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1755.664025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.664025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.922239 (E_RNA) where: Base-Base interactions energy: -1250.718 where: short stacking energy: -522.847 Base-Backbone interact. energy: -0.813 local terms energy: -508.391264 where: bonds (distance) C4'-P energy: -85.505 bonds (distance) P-C4' energy: -95.716 flat angles C4'-P-C4' energy: -122.246 flat angles P-C4'-P energy: -72.812 tors. eta vs tors. theta energy: -132.113 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1675.664754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.664754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.614683 (E_RNA) where: Base-Base interactions energy: -1215.313 where: short stacking energy: -491.254 Base-Backbone interact. energy: -2.753 local terms energy: -462.548313 where: bonds (distance) C4'-P energy: -88.251 bonds (distance) P-C4' energy: -92.440 flat angles C4'-P-C4' energy: -103.069 flat angles P-C4'-P energy: -68.238 tors. eta vs tors. theta energy: -110.551 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1578.103120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.103120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.621558 (E_RNA) where: Base-Base interactions energy: -1130.367 where: short stacking energy: -489.525 Base-Backbone interact. energy: -0.279 local terms energy: -461.975232 where: bonds (distance) C4'-P energy: -95.373 bonds (distance) P-C4' energy: -82.587 flat angles C4'-P-C4' energy: -99.666 flat angles P-C4'-P energy: -68.559 tors. eta vs tors. theta energy: -115.790 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: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1512.499890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.499890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.944054 (E_RNA) where: Base-Base interactions energy: -1087.741 where: short stacking energy: -457.509 Base-Backbone interact. energy: 4.942 local terms energy: -434.145365 where: bonds (distance) C4'-P energy: -75.285 bonds (distance) P-C4' energy: -90.869 flat angles C4'-P-C4' energy: -100.051 flat angles P-C4'-P energy: -60.225 tors. eta vs tors. theta energy: -107.715 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2258.128434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.128434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.433469 (E_RNA) where: Base-Base interactions energy: -1620.759 where: short stacking energy: -687.339 Base-Backbone interact. energy: -3.078 local terms energy: -637.596258 where: bonds (distance) C4'-P energy: -108.583 bonds (distance) P-C4' energy: -113.073 flat angles C4'-P-C4' energy: -129.453 flat angles P-C4'-P energy: -94.597 tors. eta vs tors. theta energy: -191.890 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2164.517314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.517314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.087758 (E_RNA) where: Base-Base interactions energy: -1563.701 where: short stacking energy: -636.184 Base-Backbone interact. energy: -1.776 local terms energy: -601.610784 where: bonds (distance) C4'-P energy: -111.853 bonds (distance) P-C4' energy: -106.569 flat angles C4'-P-C4' energy: -123.268 flat angles P-C4'-P energy: -87.984 tors. eta vs tors. theta energy: -171.937 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2087.218490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.218490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.248202 (E_RNA) where: Base-Base interactions energy: -1508.538 where: short stacking energy: -612.807 Base-Backbone interact. energy: -1.391 local terms energy: -581.319312 where: bonds (distance) C4'-P energy: -97.066 bonds (distance) P-C4' energy: -112.515 flat angles C4'-P-C4' energy: -126.861 flat angles P-C4'-P energy: -79.450 tors. eta vs tors. theta energy: -165.427 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: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2056.756689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.756689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.865683 (E_RNA) where: Base-Base interactions energy: -1494.633 where: short stacking energy: -629.519 Base-Backbone interact. energy: -1.047 local terms energy: -569.185755 where: bonds (distance) C4'-P energy: -112.492 bonds (distance) P-C4' energy: -90.223 flat angles C4'-P-C4' energy: -124.798 flat angles P-C4'-P energy: -81.250 tors. eta vs tors. theta energy: -160.423 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: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1940.483744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.483744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.974588 (E_RNA) where: Base-Base interactions energy: -1383.939 where: short stacking energy: -623.945 Base-Backbone interact. energy: -0.987 local terms energy: -567.049157 where: bonds (distance) C4'-P energy: -106.217 bonds (distance) P-C4' energy: -101.221 flat angles C4'-P-C4' energy: -117.513 flat angles P-C4'-P energy: -77.675 tors. eta vs tors. theta energy: -164.424 Dist. restrs. and SS energy: 11.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1914.131959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.131959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.403651 (E_RNA) where: Base-Base interactions energy: -1376.445 where: short stacking energy: -553.617 Base-Backbone interact. energy: -2.194 local terms energy: -539.765080 where: bonds (distance) C4'-P energy: -110.549 bonds (distance) P-C4' energy: -91.991 flat angles C4'-P-C4' energy: -114.513 flat angles P-C4'-P energy: -84.672 tors. eta vs tors. theta energy: -138.040 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: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1719.030472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.030472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.054663 (E_RNA) where: Base-Base interactions energy: -1249.559 where: short stacking energy: -503.890 Base-Backbone interact. energy: -2.414 local terms energy: -470.081603 where: bonds (distance) C4'-P energy: -70.874 bonds (distance) P-C4' energy: -97.080 flat angles C4'-P-C4' energy: -113.279 flat angles P-C4'-P energy: -79.365 tors. eta vs tors. theta energy: -109.484 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1724.366561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.366561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.121375 (E_RNA) where: Base-Base interactions energy: -1233.905 where: short stacking energy: -529.454 Base-Backbone interact. energy: -0.878 local terms energy: -495.338344 where: bonds (distance) C4'-P energy: -77.407 bonds (distance) P-C4' energy: -83.969 flat angles C4'-P-C4' energy: -121.289 flat angles P-C4'-P energy: -79.378 tors. eta vs tors. theta energy: -133.295 Dist. restrs. and SS energy: 5.755 (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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1578.466625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.466625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.862810 (E_RNA) where: Base-Base interactions energy: -1138.229 where: short stacking energy: -481.665 Base-Backbone interact. energy: -2.696 local terms energy: -447.938270 where: bonds (distance) C4'-P energy: -84.757 bonds (distance) P-C4' energy: -80.957 flat angles C4'-P-C4' energy: -100.058 flat angles P-C4'-P energy: -61.790 tors. eta vs tors. theta energy: -120.375 Dist. restrs. and SS energy: 10.396 (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: 445 Temperature: 1.350000 Total energy: -1533.517469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.517469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.557438 (E_RNA) where: Base-Base interactions energy: -1127.353 where: short stacking energy: -471.313 Base-Backbone interact. energy: -0.788 local terms energy: -411.416061 where: bonds (distance) C4'-P energy: -87.517 bonds (distance) P-C4' energy: -84.617 flat angles C4'-P-C4' energy: -83.557 flat angles P-C4'-P energy: -51.229 tors. eta vs tors. theta energy: -104.496 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2270.217937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.217937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.287117 (E_RNA) where: Base-Base interactions energy: -1632.906 where: short stacking energy: -687.645 Base-Backbone interact. energy: 1.245 local terms energy: -641.626176 where: bonds (distance) C4'-P energy: -98.552 bonds (distance) P-C4' energy: -121.551 flat angles C4'-P-C4' energy: -136.091 flat angles P-C4'-P energy: -93.574 tors. eta vs tors. theta energy: -191.858 Dist. restrs. and SS energy: 3.069 (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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2145.106323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.106323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.174218 (E_RNA) where: Base-Base interactions energy: -1549.419 where: short stacking energy: -644.417 Base-Backbone interact. energy: -0.789 local terms energy: -595.966363 where: bonds (distance) C4'-P energy: -105.717 bonds (distance) P-C4' energy: -110.083 flat angles C4'-P-C4' energy: -129.859 flat angles P-C4'-P energy: -78.006 tors. eta vs tors. theta energy: -172.302 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2054.967133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.967133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.129060 (E_RNA) where: Base-Base interactions energy: -1479.158 where: short stacking energy: -605.244 Base-Backbone interact. energy: -1.759 local terms energy: -577.212075 where: bonds (distance) C4'-P energy: -105.845 bonds (distance) P-C4' energy: -109.459 flat angles C4'-P-C4' energy: -115.148 flat angles P-C4'-P energy: -86.554 tors. eta vs tors. theta energy: -160.206 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2029.553578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.553578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.973381 (E_RNA) where: Base-Base interactions energy: -1452.356 where: short stacking energy: -605.019 Base-Backbone interact. energy: -1.324 local terms energy: -582.293564 where: bonds (distance) C4'-P energy: -103.271 bonds (distance) P-C4' energy: -113.643 flat angles C4'-P-C4' energy: -122.105 flat angles P-C4'-P energy: -82.279 tors. eta vs tors. theta energy: -160.995 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: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1933.011377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.011377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.925553 (E_RNA) where: Base-Base interactions energy: -1386.297 where: short stacking energy: -569.053 Base-Backbone interact. energy: -1.990 local terms energy: -547.638770 where: bonds (distance) C4'-P energy: -96.284 bonds (distance) P-C4' energy: -102.662 flat angles C4'-P-C4' energy: -116.417 flat angles P-C4'-P energy: -78.731 tors. eta vs tors. theta energy: -153.545 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: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1891.049973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.049973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.721421 (E_RNA) where: Base-Base interactions energy: -1368.605 where: short stacking energy: -595.645 Base-Backbone interact. energy: -0.055 local terms energy: -535.061186 where: bonds (distance) C4'-P energy: -87.816 bonds (distance) P-C4' energy: -96.578 flat angles C4'-P-C4' energy: -118.696 flat angles P-C4'-P energy: -81.358 tors. eta vs tors. theta energy: -150.613 Dist. restrs. and SS energy: 12.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1789.972161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.972161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.006085 (E_RNA) where: Base-Base interactions energy: -1281.139 where: short stacking energy: -539.539 Base-Backbone interact. energy: -3.223 local terms energy: -508.643863 where: bonds (distance) C4'-P energy: -96.320 bonds (distance) P-C4' energy: -95.341 flat angles C4'-P-C4' energy: -111.895 flat angles P-C4'-P energy: -72.896 tors. eta vs tors. theta energy: -132.192 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: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1757.610165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.610165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.006252 (E_RNA) where: Base-Base interactions energy: -1255.874 where: short stacking energy: -524.737 Base-Backbone interact. energy: -2.404 local terms energy: -505.728715 where: bonds (distance) C4'-P energy: -96.382 bonds (distance) P-C4' energy: -92.856 flat angles C4'-P-C4' energy: -116.300 flat angles P-C4'-P energy: -70.768 tors. eta vs tors. theta energy: -129.423 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: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1634.093882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.093882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.302955 (E_RNA) where: Base-Base interactions energy: -1167.362 where: short stacking energy: -466.890 Base-Backbone interact. energy: -2.059 local terms energy: -474.882106 where: bonds (distance) C4'-P energy: -92.800 bonds (distance) P-C4' energy: -86.669 flat angles C4'-P-C4' energy: -106.259 flat angles P-C4'-P energy: -65.616 tors. eta vs tors. theta energy: -123.537 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: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1516.993099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.993099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.087863 (E_RNA) where: Base-Base interactions energy: -1096.598 where: short stacking energy: -467.105 Base-Backbone interact. energy: -1.131 local terms energy: -428.358995 where: bonds (distance) C4'-P energy: -85.470 bonds (distance) P-C4' energy: -78.637 flat angles C4'-P-C4' energy: -87.555 flat angles P-C4'-P energy: -64.402 tors. eta vs tors. theta energy: -112.294 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: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2242.123643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.123643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.752360 (E_RNA) where: Base-Base interactions energy: -1612.687 where: short stacking energy: -684.149 Base-Backbone interact. energy: -0.588 local terms energy: -632.477593 where: bonds (distance) C4'-P energy: -108.438 bonds (distance) P-C4' energy: -113.553 flat angles C4'-P-C4' energy: -128.979 flat angles P-C4'-P energy: -86.960 tors. eta vs tors. theta energy: -194.547 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2130.788569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.788569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.062330 (E_RNA) where: Base-Base interactions energy: -1549.167 where: short stacking energy: -645.807 Base-Backbone interact. energy: -2.157 local terms energy: -581.738483 where: bonds (distance) C4'-P energy: -108.077 bonds (distance) P-C4' energy: -99.142 flat angles C4'-P-C4' energy: -126.183 flat angles P-C4'-P energy: -76.256 tors. eta vs tors. theta energy: -172.080 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2056.979965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.979965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.565850 (E_RNA) where: Base-Base interactions energy: -1502.129 where: short stacking energy: -605.588 Base-Backbone interact. energy: -3.391 local terms energy: -556.045769 where: bonds (distance) C4'-P energy: -87.882 bonds (distance) P-C4' energy: -118.776 flat angles C4'-P-C4' energy: -117.486 flat angles P-C4'-P energy: -77.927 tors. eta vs tors. theta energy: -153.975 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2002.304829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.304829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.891492 (E_RNA) where: Base-Base interactions energy: -1461.908 where: short stacking energy: -603.364 Base-Backbone interact. energy: -3.077 local terms energy: -550.906865 where: bonds (distance) C4'-P energy: -100.417 bonds (distance) P-C4' energy: -87.298 flat angles C4'-P-C4' energy: -123.709 flat angles P-C4'-P energy: -81.724 tors. eta vs tors. theta energy: -157.758 Dist. restrs. and SS energy: 13.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1971.391089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.391089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.938681 (E_RNA) where: Base-Base interactions energy: -1428.645 where: short stacking energy: -594.943 Base-Backbone interact. energy: -1.489 local terms energy: -544.803926 where: bonds (distance) C4'-P energy: -86.497 bonds (distance) P-C4' energy: -109.875 flat angles C4'-P-C4' energy: -104.331 flat angles P-C4'-P energy: -81.734 tors. eta vs tors. theta energy: -162.368 Dist. restrs. and SS energy: 3.548 (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: 447 Temperature: 1.150000 Total energy: -1894.463521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.463521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.848365 (E_RNA) where: Base-Base interactions energy: -1347.886 where: short stacking energy: -582.991 Base-Backbone interact. energy: -0.450 local terms energy: -559.512652 where: bonds (distance) C4'-P energy: -93.894 bonds (distance) P-C4' energy: -102.505 flat angles C4'-P-C4' energy: -118.267 flat angles P-C4'-P energy: -83.544 tors. eta vs tors. theta energy: -161.301 Dist. restrs. and SS energy: 13.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1737.195432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.195432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.256852 (E_RNA) where: Base-Base interactions energy: -1257.068 where: short stacking energy: -527.720 Base-Backbone interact. energy: -2.664 local terms energy: -482.525048 where: bonds (distance) C4'-P energy: -87.221 bonds (distance) P-C4' energy: -96.908 flat angles C4'-P-C4' energy: -98.352 flat angles P-C4'-P energy: -66.140 tors. eta vs tors. theta energy: -133.904 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: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1727.260376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.260376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.315423 (E_RNA) where: Base-Base interactions energy: -1239.087 where: short stacking energy: -517.276 Base-Backbone interact. energy: 2.107 local terms energy: -497.335926 where: bonds (distance) C4'-P energy: -114.791 bonds (distance) P-C4' energy: -90.512 flat angles C4'-P-C4' energy: -102.029 flat angles P-C4'-P energy: -63.985 tors. eta vs tors. theta energy: -126.019 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1603.257822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.257822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.120203 (E_RNA) where: Base-Base interactions energy: -1142.511 where: short stacking energy: -470.544 Base-Backbone interact. energy: -1.761 local terms energy: -465.847792 where: bonds (distance) C4'-P energy: -94.937 bonds (distance) P-C4' energy: -102.855 flat angles C4'-P-C4' energy: -103.507 flat angles P-C4'-P energy: -54.292 tors. eta vs tors. theta energy: -110.257 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1516.814674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.814674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.635222 (E_RNA) where: Base-Base interactions energy: -1091.636 where: short stacking energy: -478.040 Base-Backbone interact. energy: 0.347 local terms energy: -446.345894 where: bonds (distance) C4'-P energy: -92.706 bonds (distance) P-C4' energy: -77.998 flat angles C4'-P-C4' energy: -108.382 flat angles P-C4'-P energy: -53.941 tors. eta vs tors. theta energy: -113.319 Dist. restrs. and SS energy: 20.821 (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: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2251.225993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.225993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.381394 (E_RNA) where: Base-Base interactions energy: -1614.521 where: short stacking energy: -673.312 Base-Backbone interact. energy: -0.482 local terms energy: -639.378226 where: bonds (distance) C4'-P energy: -114.670 bonds (distance) P-C4' energy: -110.849 flat angles C4'-P-C4' energy: -135.670 flat angles P-C4'-P energy: -89.258 tors. eta vs tors. theta energy: -188.931 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2170.713820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.713820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.910861 (E_RNA) where: Base-Base interactions energy: -1553.879 where: short stacking energy: -619.385 Base-Backbone interact. energy: -2.475 local terms energy: -616.557105 where: bonds (distance) C4'-P energy: -121.912 bonds (distance) P-C4' energy: -116.137 flat angles C4'-P-C4' energy: -126.638 flat angles P-C4'-P energy: -90.243 tors. eta vs tors. theta energy: -161.627 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2041.243876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.243876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.399567 (E_RNA) where: Base-Base interactions energy: -1468.350 where: short stacking energy: -577.559 Base-Backbone interact. energy: -0.798 local terms energy: -576.251513 where: bonds (distance) C4'-P energy: -102.766 bonds (distance) P-C4' energy: -110.140 flat angles C4'-P-C4' energy: -122.406 flat angles P-C4'-P energy: -83.029 tors. eta vs tors. theta energy: -157.911 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1988.439687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.439687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.139125 (E_RNA) where: Base-Base interactions energy: -1425.052 where: short stacking energy: -606.496 Base-Backbone interact. energy: 0.166 local terms energy: -572.252842 where: bonds (distance) C4'-P energy: -108.657 bonds (distance) P-C4' energy: -102.161 flat angles C4'-P-C4' energy: -120.255 flat angles P-C4'-P energy: -80.670 tors. eta vs tors. theta energy: -160.509 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: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1984.785538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.785538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.019334 (E_RNA) where: Base-Base interactions energy: -1437.633 where: short stacking energy: -589.524 Base-Backbone interact. energy: -0.871 local terms energy: -549.515953 where: bonds (distance) C4'-P energy: -101.083 bonds (distance) P-C4' energy: -101.817 flat angles C4'-P-C4' energy: -115.603 flat angles P-C4'-P energy: -73.960 tors. eta vs tors. theta energy: -157.053 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1875.193970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.193970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.728210 (E_RNA) where: Base-Base interactions energy: -1348.514 where: short stacking energy: -574.036 Base-Backbone interact. energy: -2.382 local terms energy: -535.832277 where: bonds (distance) C4'-P energy: -95.682 bonds (distance) P-C4' energy: -91.507 flat angles C4'-P-C4' energy: -115.327 flat angles P-C4'-P energy: -72.916 tors. eta vs tors. theta energy: -160.400 Dist. restrs. and SS energy: 11.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1763.927748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.927748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.978056 (E_RNA) where: Base-Base interactions energy: -1260.504 where: short stacking energy: -555.982 Base-Backbone interact. energy: 1.083 local terms energy: -511.556635 where: bonds (distance) C4'-P energy: -82.347 bonds (distance) P-C4' energy: -97.874 flat angles C4'-P-C4' energy: -116.654 flat angles P-C4'-P energy: -76.340 tors. eta vs tors. theta energy: -138.341 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1707.317430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.317430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.129687 (E_RNA) where: Base-Base interactions energy: -1266.574 where: short stacking energy: -513.309 Base-Backbone interact. energy: 2.240 local terms energy: -449.795575 where: bonds (distance) C4'-P energy: -86.479 bonds (distance) P-C4' energy: -86.535 flat angles C4'-P-C4' energy: -99.211 flat angles P-C4'-P energy: -55.017 tors. eta vs tors. theta energy: -122.554 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1578.744479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.744479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.618140 (E_RNA) where: Base-Base interactions energy: -1134.613 where: short stacking energy: -491.325 Base-Backbone interact. energy: 1.961 local terms energy: -454.966737 where: bonds (distance) C4'-P energy: -78.019 bonds (distance) P-C4' energy: -86.941 flat angles C4'-P-C4' energy: -108.485 flat angles P-C4'-P energy: -60.050 tors. eta vs tors. theta energy: -121.472 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: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1491.389633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.389633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.062550 (E_RNA) where: Base-Base interactions energy: -1091.509 where: short stacking energy: -443.237 Base-Backbone interact. energy: -0.775 local terms energy: -409.778282 where: bonds (distance) C4'-P energy: -74.675 bonds (distance) P-C4' energy: -77.182 flat angles C4'-P-C4' energy: -99.701 flat angles P-C4'-P energy: -53.449 tors. eta vs tors. theta energy: -104.771 Dist. restrs. and SS energy: 10.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2253.013634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.013634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.374300 (E_RNA) where: Base-Base interactions energy: -1622.697 where: short stacking energy: -670.971 Base-Backbone interact. energy: -2.975 local terms energy: -630.702360 where: bonds (distance) C4'-P energy: -102.741 bonds (distance) P-C4' energy: -116.942 flat angles C4'-P-C4' energy: -135.788 flat angles P-C4'-P energy: -86.741 tors. eta vs tors. theta energy: -188.490 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: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2127.442707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.442707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.042810 (E_RNA) where: Base-Base interactions energy: -1545.355 where: short stacking energy: -619.180 Base-Backbone interact. energy: -1.571 local terms energy: -582.117749 where: bonds (distance) C4'-P energy: -89.500 bonds (distance) P-C4' energy: -120.308 flat angles C4'-P-C4' energy: -121.804 flat angles P-C4'-P energy: -88.556 tors. eta vs tors. theta energy: -161.950 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2103.246170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.246170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.050303 (E_RNA) where: Base-Base interactions energy: -1517.314 where: short stacking energy: -645.054 Base-Backbone interact. energy: -0.210 local terms energy: -591.526100 where: bonds (distance) C4'-P energy: -111.465 bonds (distance) P-C4' energy: -112.127 flat angles C4'-P-C4' energy: -120.578 flat angles P-C4'-P energy: -74.863 tors. eta vs tors. theta energy: -172.494 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2029.457438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.457438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.866313 (E_RNA) where: Base-Base interactions energy: -1460.761 where: short stacking energy: -600.866 Base-Backbone interact. energy: -2.441 local terms energy: -573.664086 where: bonds (distance) C4'-P energy: -93.221 bonds (distance) P-C4' energy: -114.617 flat angles C4'-P-C4' energy: -119.891 flat angles P-C4'-P energy: -83.357 tors. eta vs tors. theta energy: -162.579 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: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1952.332647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.332647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.807778 (E_RNA) where: Base-Base interactions energy: -1388.833 where: short stacking energy: -584.107 Base-Backbone interact. energy: -2.293 local terms energy: -563.681345 where: bonds (distance) C4'-P energy: -97.035 bonds (distance) P-C4' energy: -112.947 flat angles C4'-P-C4' energy: -127.895 flat angles P-C4'-P energy: -76.764 tors. eta vs tors. theta energy: -149.041 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1844.459340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.459340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.352273 (E_RNA) where: Base-Base interactions energy: -1318.423 where: short stacking energy: -574.646 Base-Backbone interact. energy: -1.052 local terms energy: -535.876697 where: bonds (distance) C4'-P energy: -98.353 bonds (distance) P-C4' energy: -100.704 flat angles C4'-P-C4' energy: -116.300 flat angles P-C4'-P energy: -69.916 tors. eta vs tors. theta energy: -150.603 Dist. restrs. and SS energy: 10.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1784.550572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.550572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.311807 (E_RNA) where: Base-Base interactions energy: -1293.643 where: short stacking energy: -525.687 Base-Backbone interact. energy: -2.192 local terms energy: -492.476895 where: bonds (distance) C4'-P energy: -89.336 bonds (distance) P-C4' energy: -81.864 flat angles C4'-P-C4' energy: -107.651 flat angles P-C4'-P energy: -79.931 tors. eta vs tors. theta energy: -133.694 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1690.017148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.017148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.955427 (E_RNA) where: Base-Base interactions energy: -1213.503 where: short stacking energy: -487.473 Base-Backbone interact. energy: -1.673 local terms energy: -479.778693 where: bonds (distance) C4'-P energy: -99.848 bonds (distance) P-C4' energy: -98.806 flat angles C4'-P-C4' energy: -121.109 flat angles P-C4'-P energy: -48.365 tors. eta vs tors. theta energy: -111.650 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1618.285744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.285744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.637504 (E_RNA) where: Base-Base interactions energy: -1167.633 where: short stacking energy: -488.068 Base-Backbone interact. energy: -2.346 local terms energy: -464.658574 where: bonds (distance) C4'-P energy: -85.169 bonds (distance) P-C4' energy: -96.416 flat angles C4'-P-C4' energy: -110.570 flat angles P-C4'-P energy: -61.336 tors. eta vs tors. theta energy: -111.168 Dist. restrs. and SS energy: 16.352 (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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1521.164844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.164844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.601792 (E_RNA) where: Base-Base interactions energy: -1084.440 where: short stacking energy: -433.786 Base-Backbone interact. energy: -2.393 local terms energy: -446.768468 where: bonds (distance) C4'-P energy: -94.280 bonds (distance) P-C4' energy: -85.098 flat angles C4'-P-C4' energy: -105.493 flat angles P-C4'-P energy: -66.902 tors. eta vs tors. theta energy: -94.994 Dist. restrs. and SS energy: 12.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2233.602231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.602231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.097493 (E_RNA) where: Base-Base interactions energy: -1609.484 where: short stacking energy: -670.768 Base-Backbone interact. energy: -1.594 local terms energy: -626.019356 where: bonds (distance) C4'-P energy: -97.446 bonds (distance) P-C4' energy: -118.538 flat angles C4'-P-C4' energy: -135.962 flat angles P-C4'-P energy: -88.389 tors. eta vs tors. theta energy: -185.685 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: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2144.708635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.708635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.897101 (E_RNA) where: Base-Base interactions energy: -1531.649 where: short stacking energy: -642.627 Base-Backbone interact. energy: -2.247 local terms energy: -613.001492 where: bonds (distance) C4'-P energy: -115.210 bonds (distance) P-C4' energy: -113.608 flat angles C4'-P-C4' energy: -131.448 flat angles P-C4'-P energy: -87.091 tors. eta vs tors. theta energy: -165.645 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2100.056963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.056963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.829030 (E_RNA) where: Base-Base interactions energy: -1523.992 where: short stacking energy: -621.761 Base-Backbone interact. energy: 0.364 local terms energy: -582.200719 where: bonds (distance) C4'-P energy: -98.476 bonds (distance) P-C4' energy: -109.217 flat angles C4'-P-C4' energy: -125.542 flat angles P-C4'-P energy: -82.554 tors. eta vs tors. theta energy: -166.411 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2029.847698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.847698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.327096 (E_RNA) where: Base-Base interactions energy: -1473.695 where: short stacking energy: -594.489 Base-Backbone interact. energy: -4.189 local terms energy: -561.442947 where: bonds (distance) C4'-P energy: -104.242 bonds (distance) P-C4' energy: -96.480 flat angles C4'-P-C4' energy: -122.138 flat angles P-C4'-P energy: -84.271 tors. eta vs tors. theta energy: -154.312 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: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2001.547122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.547122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.647639 (E_RNA) where: Base-Base interactions energy: -1450.571 where: short stacking energy: -607.981 Base-Backbone interact. energy: -2.465 local terms energy: -554.611178 where: bonds (distance) C4'-P energy: -107.314 bonds (distance) P-C4' energy: -94.629 flat angles C4'-P-C4' energy: -101.167 flat angles P-C4'-P energy: -84.292 tors. eta vs tors. theta energy: -167.210 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: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1838.679217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.679217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.016919 (E_RNA) where: Base-Base interactions energy: -1329.722 where: short stacking energy: -557.645 Base-Backbone interact. energy: -2.417 local terms energy: -518.877918 where: bonds (distance) C4'-P energy: -91.527 bonds (distance) P-C4' energy: -105.500 flat angles C4'-P-C4' energy: -93.179 flat angles P-C4'-P energy: -77.039 tors. eta vs tors. theta energy: -151.633 Dist. restrs. and SS energy: 12.338 (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: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1747.521946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.521946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.299827 (E_RNA) where: Base-Base interactions energy: -1248.418 where: short stacking energy: -523.713 Base-Backbone interact. energy: 3.075 local terms energy: -507.956854 where: bonds (distance) C4'-P energy: -87.375 bonds (distance) P-C4' energy: -90.546 flat angles C4'-P-C4' energy: -111.635 flat angles P-C4'-P energy: -81.903 tors. eta vs tors. theta energy: -136.497 Dist. restrs. and SS energy: 5.778 (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: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1745.945100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.945100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.592996 (E_RNA) where: Base-Base interactions energy: -1279.085 where: short stacking energy: -555.976 Base-Backbone interact. energy: -1.793 local terms energy: -471.715249 where: bonds (distance) C4'-P energy: -70.650 bonds (distance) P-C4' energy: -94.492 flat angles C4'-P-C4' energy: -106.045 flat angles P-C4'-P energy: -54.966 tors. eta vs tors. theta energy: -145.562 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1620.068748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.068748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.834569 (E_RNA) where: Base-Base interactions energy: -1145.451 where: short stacking energy: -488.121 Base-Backbone interact. energy: -1.284 local terms energy: -483.098960 where: bonds (distance) C4'-P energy: -84.999 bonds (distance) P-C4' energy: -93.398 flat angles C4'-P-C4' energy: -107.140 flat angles P-C4'-P energy: -79.061 tors. eta vs tors. theta energy: -118.502 Dist. restrs. and SS energy: 9.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1449.623346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.623346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.855317 (E_RNA) where: Base-Base interactions energy: -1056.260 where: short stacking energy: -419.480 Base-Backbone interact. energy: -2.142 local terms energy: -404.453215 where: bonds (distance) C4'-P energy: -83.004 bonds (distance) P-C4' energy: -79.990 flat angles C4'-P-C4' energy: -90.425 flat angles P-C4'-P energy: -57.981 tors. eta vs tors. theta energy: -93.053 Dist. restrs. and SS energy: 13.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2248.046959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.046959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.633875 (E_RNA) where: Base-Base interactions energy: -1609.856 where: short stacking energy: -694.299 Base-Backbone interact. energy: 0.466 local terms energy: -643.243927 where: bonds (distance) C4'-P energy: -122.804 bonds (distance) P-C4' energy: -100.809 flat angles C4'-P-C4' energy: -137.747 flat angles P-C4'-P energy: -90.665 tors. eta vs tors. theta energy: -191.219 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: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2159.323279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.323279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.971592 (E_RNA) where: Base-Base interactions energy: -1566.926 where: short stacking energy: -644.214 Base-Backbone interact. energy: -1.220 local terms energy: -592.825486 where: bonds (distance) C4'-P energy: -97.809 bonds (distance) P-C4' energy: -113.454 flat angles C4'-P-C4' energy: -127.351 flat angles P-C4'-P energy: -93.748 tors. eta vs tors. theta energy: -160.463 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: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2095.290333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.290333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.781646 (E_RNA) where: Base-Base interactions energy: -1523.802 where: short stacking energy: -634.910 Base-Backbone interact. energy: -0.023 local terms energy: -575.956287 where: bonds (distance) C4'-P energy: -86.596 bonds (distance) P-C4' energy: -105.288 flat angles C4'-P-C4' energy: -128.681 flat angles P-C4'-P energy: -83.270 tors. eta vs tors. theta energy: -172.121 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2019.606071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.606071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.676484 (E_RNA) where: Base-Base interactions energy: -1427.097 where: short stacking energy: -582.907 Base-Backbone interact. energy: -2.036 local terms energy: -597.543492 where: bonds (distance) C4'-P energy: -107.936 bonds (distance) P-C4' energy: -116.164 flat angles C4'-P-C4' energy: -123.618 flat angles P-C4'-P energy: -85.467 tors. eta vs tors. theta energy: -164.358 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1964.719200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.719200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.388095 (E_RNA) where: Base-Base interactions energy: -1416.421 where: short stacking energy: -564.139 Base-Backbone interact. energy: -3.906 local terms energy: -547.061092 where: bonds (distance) C4'-P energy: -100.098 bonds (distance) P-C4' energy: -110.764 flat angles C4'-P-C4' energy: -111.385 flat angles P-C4'-P energy: -73.010 tors. eta vs tors. theta energy: -151.804 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: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1804.677634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.677634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.108645 (E_RNA) where: Base-Base interactions energy: -1289.247 where: short stacking energy: -529.949 Base-Backbone interact. energy: -3.006 local terms energy: -521.855035 where: bonds (distance) C4'-P energy: -94.807 bonds (distance) P-C4' energy: -100.764 flat angles C4'-P-C4' energy: -120.018 flat angles P-C4'-P energy: -71.177 tors. eta vs tors. theta energy: -135.089 Dist. restrs. and SS energy: 9.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1812.380130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.380130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.263664 (E_RNA) where: Base-Base interactions energy: -1305.472 where: short stacking energy: -552.452 Base-Backbone interact. energy: -0.129 local terms energy: -517.662214 where: bonds (distance) C4'-P energy: -83.810 bonds (distance) P-C4' energy: -115.935 flat angles C4'-P-C4' energy: -99.222 flat angles P-C4'-P energy: -73.254 tors. eta vs tors. theta energy: -145.440 Dist. restrs. and SS energy: 10.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1767.850135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.850135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.010888 (E_RNA) where: Base-Base interactions energy: -1272.658 where: short stacking energy: -527.194 Base-Backbone interact. energy: 1.353 local terms energy: -501.705916 where: bonds (distance) C4'-P energy: -87.012 bonds (distance) P-C4' energy: -92.370 flat angles C4'-P-C4' energy: -113.089 flat angles P-C4'-P energy: -68.183 tors. eta vs tors. theta energy: -141.051 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1599.815825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.815825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.618542 (E_RNA) where: Base-Base interactions energy: -1129.024 where: short stacking energy: -483.389 Base-Backbone interact. energy: -2.018 local terms energy: -476.576731 where: bonds (distance) C4'-P energy: -78.922 bonds (distance) P-C4' energy: -105.866 flat angles C4'-P-C4' energy: -117.677 flat angles P-C4'-P energy: -54.901 tors. eta vs tors. theta energy: -119.211 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1480.348305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.348305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.987338 (E_RNA) where: Base-Base interactions energy: -1102.833 where: short stacking energy: -448.039 Base-Backbone interact. energy: -1.799 local terms energy: -390.355553 where: bonds (distance) C4'-P energy: -77.450 bonds (distance) P-C4' energy: -78.213 flat angles C4'-P-C4' energy: -80.130 flat angles P-C4'-P energy: -65.990 tors. eta vs tors. theta energy: -88.573 Dist. restrs. and SS energy: 14.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2257.501476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.501476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.751917 (E_RNA) where: Base-Base interactions energy: -1606.305 where: short stacking energy: -680.259 Base-Backbone interact. energy: -1.992 local terms energy: -652.455744 where: bonds (distance) C4'-P energy: -110.079 bonds (distance) P-C4' energy: -115.012 flat angles C4'-P-C4' energy: -130.332 flat angles P-C4'-P energy: -100.594 tors. eta vs tors. theta energy: -196.439 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: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2141.877034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.877034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.688736 (E_RNA) where: Base-Base interactions energy: -1518.524 where: short stacking energy: -628.872 Base-Backbone interact. energy: -1.266 local terms energy: -624.898757 where: bonds (distance) C4'-P energy: -117.545 bonds (distance) P-C4' energy: -115.323 flat angles C4'-P-C4' energy: -130.619 flat angles P-C4'-P energy: -92.941 tors. eta vs tors. theta energy: -168.470 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2103.871385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.871385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.331180 (E_RNA) where: Base-Base interactions energy: -1513.865 where: short stacking energy: -641.524 Base-Backbone interact. energy: -4.793 local terms energy: -589.672953 where: bonds (distance) C4'-P energy: -108.904 bonds (distance) P-C4' energy: -107.407 flat angles C4'-P-C4' energy: -115.461 flat angles P-C4'-P energy: -85.637 tors. eta vs tors. theta energy: -172.264 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1990.262907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.262907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.620680 (E_RNA) where: Base-Base interactions energy: -1426.724 where: short stacking energy: -580.590 Base-Backbone interact. energy: -2.388 local terms energy: -570.508931 where: bonds (distance) C4'-P energy: -104.467 bonds (distance) P-C4' energy: -107.036 flat angles C4'-P-C4' energy: -116.002 flat angles P-C4'-P energy: -80.861 tors. eta vs tors. theta energy: -162.143 Dist. restrs. and SS energy: 9.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1951.734635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.734635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.981751 (E_RNA) where: Base-Base interactions energy: -1397.801 where: short stacking energy: -584.773 Base-Backbone interact. energy: -2.666 local terms energy: -554.515495 where: bonds (distance) C4'-P energy: -85.490 bonds (distance) P-C4' energy: -113.616 flat angles C4'-P-C4' energy: -112.059 flat angles P-C4'-P energy: -77.699 tors. eta vs tors. theta energy: -165.651 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1855.630814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.630814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.887134 (E_RNA) where: Base-Base interactions energy: -1330.144 where: short stacking energy: -548.152 Base-Backbone interact. energy: -3.583 local terms energy: -526.160014 where: bonds (distance) C4'-P energy: -105.098 bonds (distance) P-C4' energy: -100.748 flat angles C4'-P-C4' energy: -108.374 flat angles P-C4'-P energy: -76.625 tors. eta vs tors. theta energy: -135.314 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1795.777010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.777010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.702191 (E_RNA) where: Base-Base interactions energy: -1293.309 where: short stacking energy: -555.564 Base-Backbone interact. energy: -1.198 local terms energy: -512.195395 where: bonds (distance) C4'-P energy: -94.716 bonds (distance) P-C4' energy: -101.990 flat angles C4'-P-C4' energy: -109.635 flat angles P-C4'-P energy: -66.938 tors. eta vs tors. theta energy: -138.916 Dist. restrs. and SS energy: 10.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1749.924684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.924684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.929612 (E_RNA) where: Base-Base interactions energy: -1228.896 where: short stacking energy: -513.773 Base-Backbone interact. energy: -1.569 local terms energy: -526.464320 where: bonds (distance) C4'-P energy: -94.163 bonds (distance) P-C4' energy: -100.763 flat angles C4'-P-C4' energy: -117.203 flat angles P-C4'-P energy: -68.420 tors. eta vs tors. theta energy: -145.915 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: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1553.718081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.718081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.405229 (E_RNA) where: Base-Base interactions energy: -1113.682 where: short stacking energy: -465.854 Base-Backbone interact. energy: 0.636 local terms energy: -451.359195 where: bonds (distance) C4'-P energy: -85.896 bonds (distance) P-C4' energy: -80.319 flat angles C4'-P-C4' energy: -95.834 flat angles P-C4'-P energy: -71.036 tors. eta vs tors. theta energy: -118.274 Dist. restrs. and SS energy: 10.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1510.959622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.959622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.109665 (E_RNA) where: Base-Base interactions energy: -1100.377 where: short stacking energy: -456.441 Base-Backbone interact. energy: -2.177 local terms energy: -418.555724 where: bonds (distance) C4'-P energy: -76.533 bonds (distance) P-C4' energy: -90.150 flat angles C4'-P-C4' energy: -105.252 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -108.055 Dist. restrs. and SS energy: 10.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2251.127431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.127431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.160527 (E_RNA) where: Base-Base interactions energy: -1621.563 where: short stacking energy: -689.322 Base-Backbone interact. energy: -2.453 local terms energy: -630.144596 where: bonds (distance) C4'-P energy: -108.597 bonds (distance) P-C4' energy: -100.548 flat angles C4'-P-C4' energy: -137.671 flat angles P-C4'-P energy: -94.334 tors. eta vs tors. theta energy: -188.994 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2139.618289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.618289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.786060 (E_RNA) where: Base-Base interactions energy: -1555.556 where: short stacking energy: -639.833 Base-Backbone interact. energy: 5.041 local terms energy: -591.271193 where: bonds (distance) C4'-P energy: -103.348 bonds (distance) P-C4' energy: -88.472 flat angles C4'-P-C4' energy: -131.460 flat angles P-C4'-P energy: -91.394 tors. eta vs tors. theta energy: -176.597 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: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2060.305186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.305186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.121779 (E_RNA) where: Base-Base interactions energy: -1491.582 where: short stacking energy: -621.064 Base-Backbone interact. energy: 0.243 local terms energy: -572.782877 where: bonds (distance) C4'-P energy: -92.327 bonds (distance) P-C4' energy: -110.235 flat angles C4'-P-C4' energy: -120.981 flat angles P-C4'-P energy: -79.421 tors. eta vs tors. theta energy: -169.818 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1996.202166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.202166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.010709 (E_RNA) where: Base-Base interactions energy: -1449.462 where: short stacking energy: -594.618 Base-Backbone interact. energy: -1.993 local terms energy: -551.555789 where: bonds (distance) C4'-P energy: -102.161 bonds (distance) P-C4' energy: -92.646 flat angles C4'-P-C4' energy: -124.322 flat angles P-C4'-P energy: -82.917 tors. eta vs tors. theta energy: -149.508 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1947.991287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.991287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.238764 (E_RNA) where: Base-Base interactions energy: -1405.020 where: short stacking energy: -570.103 Base-Backbone interact. energy: -2.170 local terms energy: -546.048723 where: bonds (distance) C4'-P energy: -99.084 bonds (distance) P-C4' energy: -89.516 flat angles C4'-P-C4' energy: -125.437 flat angles P-C4'-P energy: -79.020 tors. eta vs tors. theta energy: -152.993 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1845.589740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.589740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.901984 (E_RNA) where: Base-Base interactions energy: -1344.830 where: short stacking energy: -565.649 Base-Backbone interact. energy: 0.865 local terms energy: -504.937423 where: bonds (distance) C4'-P energy: -94.249 bonds (distance) P-C4' energy: -94.257 flat angles C4'-P-C4' energy: -111.306 flat angles P-C4'-P energy: -74.116 tors. eta vs tors. theta energy: -131.010 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1776.108279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.108279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.747680 (E_RNA) where: Base-Base interactions energy: -1275.995 where: short stacking energy: -551.547 Base-Backbone interact. energy: -1.926 local terms energy: -509.826190 where: bonds (distance) C4'-P energy: -85.582 bonds (distance) P-C4' energy: -95.565 flat angles C4'-P-C4' energy: -124.962 flat angles P-C4'-P energy: -69.960 tors. eta vs tors. theta energy: -133.756 Dist. restrs. and SS energy: 11.639 (S_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: 453 Temperature: 1.250000 Total energy: -1724.745873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.745873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.409100 (E_RNA) where: Base-Base interactions energy: -1221.112 where: short stacking energy: -515.590 Base-Backbone interact. energy: -2.796 local terms energy: -504.500942 where: bonds (distance) C4'-P energy: -87.694 bonds (distance) P-C4' energy: -114.827 flat angles C4'-P-C4' energy: -100.325 flat angles P-C4'-P energy: -74.114 tors. eta vs tors. theta energy: -127.541 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1571.418851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.418851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.503954 (E_RNA) where: Base-Base interactions energy: -1130.423 where: short stacking energy: -487.029 Base-Backbone interact. energy: -1.003 local terms energy: -456.077188 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -82.381 flat angles C4'-P-C4' energy: -109.692 flat angles P-C4'-P energy: -46.591 tors. eta vs tors. theta energy: -124.142 Dist. restrs. and SS energy: 16.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1497.258166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.258166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.985604 (E_RNA) where: Base-Base interactions energy: -1093.887 where: short stacking energy: -446.241 Base-Backbone interact. energy: 2.271 local terms energy: -413.369948 where: bonds (distance) C4'-P energy: -77.614 bonds (distance) P-C4' energy: -85.861 flat angles C4'-P-C4' energy: -81.717 flat angles P-C4'-P energy: -73.365 tors. eta vs tors. theta energy: -94.814 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2248.639923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.639923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.495797 (E_RNA) where: Base-Base interactions energy: -1613.897 where: short stacking energy: -697.167 Base-Backbone interact. energy: -0.494 local terms energy: -638.104942 where: bonds (distance) C4'-P energy: -93.856 bonds (distance) P-C4' energy: -116.430 flat angles C4'-P-C4' energy: -135.538 flat angles P-C4'-P energy: -97.194 tors. eta vs tors. theta energy: -195.088 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2126.975532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.975532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.213321 (E_RNA) where: Base-Base interactions energy: -1528.165 where: short stacking energy: -635.615 Base-Backbone interact. energy: -2.863 local terms energy: -597.184510 where: bonds (distance) C4'-P energy: -96.782 bonds (distance) P-C4' energy: -98.363 flat angles C4'-P-C4' energy: -137.825 flat angles P-C4'-P energy: -93.237 tors. eta vs tors. theta energy: -170.977 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2086.429647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.429647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.654023 (E_RNA) where: Base-Base interactions energy: -1472.175 where: short stacking energy: -615.777 Base-Backbone interact. energy: -0.681 local terms energy: -617.797805 where: bonds (distance) C4'-P energy: -107.425 bonds (distance) P-C4' energy: -119.290 flat angles C4'-P-C4' energy: -127.159 flat angles P-C4'-P energy: -90.001 tors. eta vs tors. theta energy: -173.922 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2000.869596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.869596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.059942 (E_RNA) where: Base-Base interactions energy: -1443.618 where: short stacking energy: -611.529 Base-Backbone interact. energy: -0.761 local terms energy: -571.680261 where: bonds (distance) C4'-P energy: -116.490 bonds (distance) P-C4' energy: -98.718 flat angles C4'-P-C4' energy: -123.572 flat angles P-C4'-P energy: -79.833 tors. eta vs tors. theta energy: -153.067 Dist. restrs. and SS energy: 15.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2000.161278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.161278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.988814 (E_RNA) where: Base-Base interactions energy: -1446.743 where: short stacking energy: -587.028 Base-Backbone interact. energy: -1.148 local terms energy: -556.097632 where: bonds (distance) C4'-P energy: -106.532 bonds (distance) P-C4' energy: -92.535 flat angles C4'-P-C4' energy: -122.497 flat angles P-C4'-P energy: -68.051 tors. eta vs tors. theta energy: -166.483 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: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1817.345237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.345237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.860489 (E_RNA) where: Base-Base interactions energy: -1323.945 where: short stacking energy: -554.411 Base-Backbone interact. energy: -2.376 local terms energy: -495.539564 where: bonds (distance) C4'-P energy: -98.816 bonds (distance) P-C4' energy: -78.356 flat angles C4'-P-C4' energy: -110.983 flat angles P-C4'-P energy: -75.963 tors. eta vs tors. theta energy: -131.422 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1772.583103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.583103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.952414 (E_RNA) where: Base-Base interactions energy: -1292.881 where: short stacking energy: -531.489 Base-Backbone interact. energy: -0.284 local terms energy: -490.787255 where: bonds (distance) C4'-P energy: -90.853 bonds (distance) P-C4' energy: -87.585 flat angles C4'-P-C4' energy: -104.555 flat angles P-C4'-P energy: -83.823 tors. eta vs tors. theta energy: -123.971 Dist. restrs. and SS energy: 11.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1732.469158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.469158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.275356 (E_RNA) where: Base-Base interactions energy: -1271.013 where: short stacking energy: -532.094 Base-Backbone interact. energy: 3.169 local terms energy: -469.430696 where: bonds (distance) C4'-P energy: -72.614 bonds (distance) P-C4' energy: -96.376 flat angles C4'-P-C4' energy: -95.797 flat angles P-C4'-P energy: -77.050 tors. eta vs tors. theta energy: -127.594 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1592.668680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.668680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.799013 (E_RNA) where: Base-Base interactions energy: -1138.063 where: short stacking energy: -469.524 Base-Backbone interact. energy: -0.786 local terms energy: -464.950211 where: bonds (distance) C4'-P energy: -86.203 bonds (distance) P-C4' energy: -100.038 flat angles C4'-P-C4' energy: -90.854 flat angles P-C4'-P energy: -65.792 tors. eta vs tors. theta energy: -122.063 Dist. restrs. and SS energy: 11.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1501.321663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.321663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.046335 (E_RNA) where: Base-Base interactions energy: -1118.440 where: short stacking energy: -469.922 Base-Backbone interact. energy: -3.008 local terms energy: -390.598271 where: bonds (distance) C4'-P energy: -78.126 bonds (distance) P-C4' energy: -63.599 flat angles C4'-P-C4' energy: -86.989 flat angles P-C4'-P energy: -53.484 tors. eta vs tors. theta energy: -108.400 Dist. restrs. and SS energy: 10.725 (S_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: 455 Temperature: 0.900000 Total energy: -2277.349614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.349614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.043280 (E_RNA) where: Base-Base interactions energy: -1625.886 where: short stacking energy: -693.650 Base-Backbone interact. energy: 2.335 local terms energy: -657.492521 where: bonds (distance) C4'-P energy: -111.603 bonds (distance) P-C4' energy: -118.098 flat angles C4'-P-C4' energy: -132.643 flat angles P-C4'-P energy: -90.538 tors. eta vs tors. theta energy: -204.611 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2132.406066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.406066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.528537 (E_RNA) where: Base-Base interactions energy: -1534.533 where: short stacking energy: -635.251 Base-Backbone interact. energy: -2.838 local terms energy: -597.157761 where: bonds (distance) C4'-P energy: -105.044 bonds (distance) P-C4' energy: -108.674 flat angles C4'-P-C4' energy: -132.032 flat angles P-C4'-P energy: -82.640 tors. eta vs tors. theta energy: -168.767 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2051.261522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.261522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.929064 (E_RNA) where: Base-Base interactions energy: -1470.624 where: short stacking energy: -613.863 Base-Backbone interact. energy: -1.654 local terms energy: -584.651115 where: bonds (distance) C4'-P energy: -97.888 bonds (distance) P-C4' energy: -103.444 flat angles C4'-P-C4' energy: -118.042 flat angles P-C4'-P energy: -89.752 tors. eta vs tors. theta energy: -175.525 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: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2031.210979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.210979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.251711 (E_RNA) where: Base-Base interactions energy: -1470.260 where: short stacking energy: -636.122 Base-Backbone interact. energy: -1.690 local terms energy: -573.302081 where: bonds (distance) C4'-P energy: -104.263 bonds (distance) P-C4' energy: -96.602 flat angles C4'-P-C4' energy: -126.751 flat angles P-C4'-P energy: -82.171 tors. eta vs tors. theta energy: -163.515 Dist. restrs. and SS energy: 14.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1971.915688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.915688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.768683 (E_RNA) where: Base-Base interactions energy: -1443.635 where: short stacking energy: -586.080 Base-Backbone interact. energy: 2.603 local terms energy: -534.737075 where: bonds (distance) C4'-P energy: -79.685 bonds (distance) P-C4' energy: -95.991 flat angles C4'-P-C4' energy: -113.349 flat angles P-C4'-P energy: -84.453 tors. eta vs tors. theta energy: -161.259 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1781.835799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.835799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.321747 (E_RNA) where: Base-Base interactions energy: -1271.918 where: short stacking energy: -526.986 Base-Backbone interact. energy: -1.811 local terms energy: -511.593426 where: bonds (distance) C4'-P energy: -76.731 bonds (distance) P-C4' energy: -102.328 flat angles C4'-P-C4' energy: -111.752 flat angles P-C4'-P energy: -88.430 tors. eta vs tors. theta energy: -132.353 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: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1788.100768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.100768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.395292 (E_RNA) where: Base-Base interactions energy: -1283.265 where: short stacking energy: -536.294 Base-Backbone interact. energy: -1.564 local terms energy: -516.566731 where: bonds (distance) C4'-P energy: -94.113 bonds (distance) P-C4' energy: -83.571 flat angles C4'-P-C4' energy: -120.751 flat angles P-C4'-P energy: -73.863 tors. eta vs tors. theta energy: -144.269 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: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1697.508034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.508034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.251979 (E_RNA) where: Base-Base interactions energy: -1231.729 where: short stacking energy: -506.368 Base-Backbone interact. energy: -0.262 local terms energy: -470.260876 where: bonds (distance) C4'-P energy: -89.445 bonds (distance) P-C4' energy: -101.578 flat angles C4'-P-C4' energy: -97.953 flat angles P-C4'-P energy: -64.838 tors. eta vs tors. theta energy: -116.447 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: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1562.447811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.447811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.777753 (E_RNA) where: Base-Base interactions energy: -1125.774 where: short stacking energy: -473.507 Base-Backbone interact. energy: -1.470 local terms energy: -445.533958 where: bonds (distance) C4'-P energy: -79.859 bonds (distance) P-C4' energy: -98.868 flat angles C4'-P-C4' energy: -91.655 flat angles P-C4'-P energy: -63.116 tors. eta vs tors. theta energy: -112.036 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: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1506.795614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.795614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.378737 (E_RNA) where: Base-Base interactions energy: -1064.233 where: short stacking energy: -413.814 Base-Backbone interact. energy: 0.566 local terms energy: -452.711646 where: bonds (distance) C4'-P energy: -100.882 bonds (distance) P-C4' energy: -98.350 flat angles C4'-P-C4' energy: -92.865 flat angles P-C4'-P energy: -61.803 tors. eta vs tors. theta energy: -98.811 Dist. restrs. and SS energy: 9.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2273.614466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.614466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.275167 (E_RNA) where: Base-Base interactions energy: -1616.963 where: short stacking energy: -691.511 Base-Backbone interact. energy: -1.553 local terms energy: -658.759091 where: bonds (distance) C4'-P energy: -110.541 bonds (distance) P-C4' energy: -120.521 flat angles C4'-P-C4' energy: -135.915 flat angles P-C4'-P energy: -94.402 tors. eta vs tors. theta energy: -197.380 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2116.497352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.497352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.768197 (E_RNA) where: Base-Base interactions energy: -1523.203 where: short stacking energy: -634.371 Base-Backbone interact. energy: -2.820 local terms energy: -592.744394 where: bonds (distance) C4'-P energy: -100.770 bonds (distance) P-C4' energy: -116.662 flat angles C4'-P-C4' energy: -117.972 flat angles P-C4'-P energy: -86.505 tors. eta vs tors. theta energy: -170.836 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2093.924532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.924532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.361678 (E_RNA) where: Base-Base interactions energy: -1532.321 where: short stacking energy: -648.477 Base-Backbone interact. energy: -2.785 local terms energy: -570.254930 where: bonds (distance) C4'-P energy: -94.152 bonds (distance) P-C4' energy: -105.029 flat angles C4'-P-C4' energy: -130.712 flat angles P-C4'-P energy: -67.858 tors. eta vs tors. theta energy: -172.504 Dist. restrs. and SS energy: 11.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2034.741408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.741408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.755294 (E_RNA) where: Base-Base interactions energy: -1454.135 where: short stacking energy: -635.352 Base-Backbone interact. energy: -2.117 local terms energy: -584.503395 where: bonds (distance) C4'-P energy: -109.999 bonds (distance) P-C4' energy: -105.284 flat angles C4'-P-C4' energy: -121.139 flat angles P-C4'-P energy: -76.110 tors. eta vs tors. theta energy: -171.972 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: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2005.441164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.441164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.197071 (E_RNA) where: Base-Base interactions energy: -1464.467 where: short stacking energy: -591.939 Base-Backbone interact. energy: -1.461 local terms energy: -543.269638 where: bonds (distance) C4'-P energy: -91.222 bonds (distance) P-C4' energy: -87.748 flat angles C4'-P-C4' energy: -124.495 flat angles P-C4'-P energy: -78.466 tors. eta vs tors. theta energy: -161.339 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: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1781.670598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.670598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.544604 (E_RNA) where: Base-Base interactions energy: -1267.105 where: short stacking energy: -520.842 Base-Backbone interact. energy: 4.432 local terms energy: -523.871622 where: bonds (distance) C4'-P energy: -108.280 bonds (distance) P-C4' energy: -101.153 flat angles C4'-P-C4' energy: -118.631 flat angles P-C4'-P energy: -72.641 tors. eta vs tors. theta energy: -123.167 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1717.692862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.692862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.074082 (E_RNA) where: Base-Base interactions energy: -1223.489 where: short stacking energy: -491.177 Base-Backbone interact. energy: 2.033 local terms energy: -505.617664 where: bonds (distance) C4'-P energy: -80.751 bonds (distance) P-C4' energy: -104.613 flat angles C4'-P-C4' energy: -111.077 flat angles P-C4'-P energy: -78.136 tors. eta vs tors. theta energy: -131.040 Dist. restrs. and SS energy: 9.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1721.618363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.618363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.660184 (E_RNA) where: Base-Base interactions energy: -1244.434 where: short stacking energy: -534.788 Base-Backbone interact. energy: -0.366 local terms energy: -487.860432 where: bonds (distance) C4'-P energy: -77.790 bonds (distance) P-C4' energy: -99.522 flat angles C4'-P-C4' energy: -104.662 flat angles P-C4'-P energy: -67.786 tors. eta vs tors. theta energy: -138.100 Dist. restrs. and SS energy: 11.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1554.506647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.506647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.783092 (E_RNA) where: Base-Base interactions energy: -1089.651 where: short stacking energy: -466.467 Base-Backbone interact. energy: 1.905 local terms energy: -473.037100 where: bonds (distance) C4'-P energy: -96.497 bonds (distance) P-C4' energy: -87.812 flat angles C4'-P-C4' energy: -113.266 flat angles P-C4'-P energy: -61.937 tors. eta vs tors. theta energy: -113.525 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1531.701272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.701272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.146605 (E_RNA) where: Base-Base interactions energy: -1097.982 where: short stacking energy: -448.169 Base-Backbone interact. energy: 10.102 local terms energy: -453.266034 where: bonds (distance) C4'-P energy: -89.810 bonds (distance) P-C4' energy: -98.371 flat angles C4'-P-C4' energy: -97.793 flat angles P-C4'-P energy: -67.190 tors. eta vs tors. theta energy: -100.102 Dist. restrs. and SS energy: 9.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2262.826181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.826181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.748103 (E_RNA) where: Base-Base interactions energy: -1612.087 where: short stacking energy: -691.060 Base-Backbone interact. energy: -2.589 local terms energy: -652.071384 where: bonds (distance) C4'-P energy: -110.267 bonds (distance) P-C4' energy: -115.735 flat angles C4'-P-C4' energy: -130.090 flat angles P-C4'-P energy: -95.990 tors. eta vs tors. theta energy: -199.989 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2147.131221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.131221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.982633 (E_RNA) where: Base-Base interactions energy: -1542.875 where: short stacking energy: -652.734 Base-Backbone interact. energy: -0.851 local terms energy: -610.256207 where: bonds (distance) C4'-P energy: -104.957 bonds (distance) P-C4' energy: -112.145 flat angles C4'-P-C4' energy: -130.971 flat angles P-C4'-P energy: -85.822 tors. eta vs tors. theta energy: -176.361 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2096.774304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.774304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.536399 (E_RNA) where: Base-Base interactions energy: -1531.241 where: short stacking energy: -644.089 Base-Backbone interact. energy: -1.214 local terms energy: -567.080982 where: bonds (distance) C4'-P energy: -102.062 bonds (distance) P-C4' energy: -95.392 flat angles C4'-P-C4' energy: -118.693 flat angles P-C4'-P energy: -82.675 tors. eta vs tors. theta energy: -168.260 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2082.960965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.960965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.305284 (E_RNA) where: Base-Base interactions energy: -1491.471 where: short stacking energy: -636.629 Base-Backbone interact. energy: -2.375 local terms energy: -597.459767 where: bonds (distance) C4'-P energy: -112.673 bonds (distance) P-C4' energy: -104.323 flat angles C4'-P-C4' energy: -121.932 flat angles P-C4'-P energy: -76.627 tors. eta vs tors. theta energy: -181.905 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1975.077296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.077296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.647299 (E_RNA) where: Base-Base interactions energy: -1424.935 where: short stacking energy: -600.706 Base-Backbone interact. energy: -1.025 local terms energy: -554.686592 where: bonds (distance) C4'-P energy: -97.031 bonds (distance) P-C4' energy: -95.007 flat angles C4'-P-C4' energy: -120.413 flat angles P-C4'-P energy: -72.086 tors. eta vs tors. theta energy: -170.149 Dist. restrs. and SS energy: 5.570 (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: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1813.297103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.297103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.582762 (E_RNA) where: Base-Base interactions energy: -1309.528 where: short stacking energy: -526.553 Base-Backbone interact. energy: -2.491 local terms energy: -504.563444 where: bonds (distance) C4'-P energy: -93.685 bonds (distance) P-C4' energy: -100.627 flat angles C4'-P-C4' energy: -111.542 flat angles P-C4'-P energy: -69.419 tors. eta vs tors. theta energy: -129.290 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1807.225068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.225068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.997458 (E_RNA) where: Base-Base interactions energy: -1313.947 where: short stacking energy: -547.400 Base-Backbone interact. energy: -0.940 local terms energy: -498.110897 where: bonds (distance) C4'-P energy: -68.041 bonds (distance) P-C4' energy: -98.989 flat angles C4'-P-C4' energy: -118.663 flat angles P-C4'-P energy: -65.167 tors. eta vs tors. theta energy: -147.252 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: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1792.955021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.955021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.238241 (E_RNA) where: Base-Base interactions energy: -1309.006 where: short stacking energy: -551.819 Base-Backbone interact. energy: 2.364 local terms energy: -498.595856 where: bonds (distance) C4'-P energy: -85.554 bonds (distance) P-C4' energy: -99.756 flat angles C4'-P-C4' energy: -101.275 flat angles P-C4'-P energy: -66.639 tors. eta vs tors. theta energy: -145.371 Dist. restrs. and SS energy: 12.283 (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: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1506.204241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.204241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.572136 (E_RNA) where: Base-Base interactions energy: -1078.653 where: short stacking energy: -443.396 Base-Backbone interact. energy: -4.148 local terms energy: -436.771458 where: bonds (distance) C4'-P energy: -87.293 bonds (distance) P-C4' energy: -83.232 flat angles C4'-P-C4' energy: -95.410 flat angles P-C4'-P energy: -66.803 tors. eta vs tors. theta energy: -104.032 Dist. restrs. and SS energy: 13.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1544.898388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.898388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.426308 (E_RNA) where: Base-Base interactions energy: -1106.426 where: short stacking energy: -459.006 Base-Backbone interact. energy: 0.333 local terms energy: -452.333179 where: bonds (distance) C4'-P energy: -72.042 bonds (distance) P-C4' energy: -85.834 flat angles C4'-P-C4' energy: -106.600 flat angles P-C4'-P energy: -60.727 tors. eta vs tors. theta energy: -127.130 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: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2240.471407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.471407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.301828 (E_RNA) where: Base-Base interactions energy: -1618.737 where: short stacking energy: -670.437 Base-Backbone interact. energy: -4.583 local terms energy: -621.982355 where: bonds (distance) C4'-P energy: -112.132 bonds (distance) P-C4' energy: -97.560 flat angles C4'-P-C4' energy: -132.544 flat angles P-C4'-P energy: -100.348 tors. eta vs tors. theta energy: -179.399 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: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2152.759159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.759159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.003879 (E_RNA) where: Base-Base interactions energy: -1569.613 where: short stacking energy: -656.381 Base-Backbone interact. energy: 2.372 local terms energy: -592.762002 where: bonds (distance) C4'-P energy: -98.978 bonds (distance) P-C4' energy: -108.370 flat angles C4'-P-C4' energy: -120.751 flat angles P-C4'-P energy: -93.248 tors. eta vs tors. theta energy: -171.415 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2074.662794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.662794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.791313 (E_RNA) where: Base-Base interactions energy: -1517.241 where: short stacking energy: -622.784 Base-Backbone interact. energy: -2.507 local terms energy: -557.043820 where: bonds (distance) C4'-P energy: -106.454 bonds (distance) P-C4' energy: -107.844 flat angles C4'-P-C4' energy: -102.121 flat angles P-C4'-P energy: -76.823 tors. eta vs tors. theta energy: -163.801 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2039.408597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.408597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.295947 (E_RNA) where: Base-Base interactions energy: -1464.173 where: short stacking energy: -619.501 Base-Backbone interact. energy: -1.771 local terms energy: -577.351421 where: bonds (distance) C4'-P energy: -99.753 bonds (distance) P-C4' energy: -99.161 flat angles C4'-P-C4' energy: -118.685 flat angles P-C4'-P energy: -87.824 tors. eta vs tors. theta energy: -171.929 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: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1957.136873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.136873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.967236 (E_RNA) where: Base-Base interactions energy: -1408.066 where: short stacking energy: -571.935 Base-Backbone interact. energy: -0.471 local terms energy: -552.431172 where: bonds (distance) C4'-P energy: -86.344 bonds (distance) P-C4' energy: -106.330 flat angles C4'-P-C4' energy: -124.587 flat angles P-C4'-P energy: -80.078 tors. eta vs tors. theta energy: -155.092 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1785.630085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.630085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.626109 (E_RNA) where: Base-Base interactions energy: -1277.887 where: short stacking energy: -522.514 Base-Backbone interact. energy: -2.230 local terms energy: -513.509863 where: bonds (distance) C4'-P energy: -79.732 bonds (distance) P-C4' energy: -112.263 flat angles C4'-P-C4' energy: -118.124 flat angles P-C4'-P energy: -77.846 tors. eta vs tors. theta energy: -125.545 Dist. restrs. and SS energy: 7.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1829.117020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.117020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.502958 (E_RNA) where: Base-Base interactions energy: -1314.301 where: short stacking energy: -546.908 Base-Backbone interact. energy: -0.105 local terms energy: -525.097091 where: bonds (distance) C4'-P energy: -92.458 bonds (distance) P-C4' energy: -102.241 flat angles C4'-P-C4' energy: -112.414 flat angles P-C4'-P energy: -64.533 tors. eta vs tors. theta energy: -153.451 Dist. restrs. and SS energy: 10.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1766.859587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.859587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.173763 (E_RNA) where: Base-Base interactions energy: -1286.757 where: short stacking energy: -519.107 Base-Backbone interact. energy: -0.646 local terms energy: -483.770887 where: bonds (distance) C4'-P energy: -83.542 bonds (distance) P-C4' energy: -82.040 flat angles C4'-P-C4' energy: -108.169 flat angles P-C4'-P energy: -69.376 tors. eta vs tors. theta energy: -140.644 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1523.447588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.447588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.038436 (E_RNA) where: Base-Base interactions energy: -1079.458 where: short stacking energy: -440.226 Base-Backbone interact. energy: -2.083 local terms energy: -450.497138 where: bonds (distance) C4'-P energy: -85.052 bonds (distance) P-C4' energy: -93.320 flat angles C4'-P-C4' energy: -101.193 flat angles P-C4'-P energy: -63.244 tors. eta vs tors. theta energy: -107.688 Dist. restrs. and SS energy: 8.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1477.904265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.904265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.951036 (E_RNA) where: Base-Base interactions energy: -1078.446 where: short stacking energy: -431.904 Base-Backbone interact. energy: -1.578 local terms energy: -408.927010 where: bonds (distance) C4'-P energy: -89.781 bonds (distance) P-C4' energy: -85.096 flat angles C4'-P-C4' energy: -97.903 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -93.000 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: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2239.177776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.177776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.929491 (E_RNA) where: Base-Base interactions energy: -1607.203 where: short stacking energy: -678.734 Base-Backbone interact. energy: -3.777 local terms energy: -630.949704 where: bonds (distance) C4'-P energy: -105.761 bonds (distance) P-C4' energy: -121.770 flat angles C4'-P-C4' energy: -128.638 flat angles P-C4'-P energy: -83.941 tors. eta vs tors. theta energy: -190.839 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: 459 Temperature: 0.950000 Total energy: -2162.403514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.403514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.158316 (E_RNA) where: Base-Base interactions energy: -1574.416 where: short stacking energy: -642.503 Base-Backbone interact. energy: -3.661 local terms energy: -594.081634 where: bonds (distance) C4'-P energy: -113.000 bonds (distance) P-C4' energy: -111.009 flat angles C4'-P-C4' energy: -114.526 flat angles P-C4'-P energy: -93.815 tors. eta vs tors. theta energy: -161.732 Dist. restrs. and SS energy: 9.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2096.096631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.096631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.251547 (E_RNA) where: Base-Base interactions energy: -1512.627 where: short stacking energy: -637.345 Base-Backbone interact. energy: -0.990 local terms energy: -583.634728 where: bonds (distance) C4'-P energy: -104.797 bonds (distance) P-C4' energy: -105.794 flat angles C4'-P-C4' energy: -111.950 flat angles P-C4'-P energy: -90.899 tors. eta vs tors. theta energy: -170.195 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2009.565967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.565967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.514747 (E_RNA) where: Base-Base interactions energy: -1468.741 where: short stacking energy: -627.790 Base-Backbone interact. energy: -2.509 local terms energy: -545.264056 where: bonds (distance) C4'-P energy: -107.852 bonds (distance) P-C4' energy: -90.145 flat angles C4'-P-C4' energy: -109.069 flat angles P-C4'-P energy: -77.359 tors. eta vs tors. theta energy: -160.838 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: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1998.024424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.024424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.347731 (E_RNA) where: Base-Base interactions energy: -1435.846 where: short stacking energy: -600.433 Base-Backbone interact. energy: -0.981 local terms energy: -570.520894 where: bonds (distance) C4'-P energy: -102.539 bonds (distance) P-C4' energy: -94.773 flat angles C4'-P-C4' energy: -131.312 flat angles P-C4'-P energy: -73.103 tors. eta vs tors. theta energy: -168.793 Dist. restrs. and SS energy: 9.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1865.654523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.654523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.310268 (E_RNA) where: Base-Base interactions energy: -1345.308 where: short stacking energy: -579.123 Base-Backbone interact. energy: -0.599 local terms energy: -532.403218 where: bonds (distance) C4'-P energy: -94.623 bonds (distance) P-C4' energy: -101.945 flat angles C4'-P-C4' energy: -117.315 flat angles P-C4'-P energy: -67.288 tors. eta vs tors. theta energy: -151.232 Dist. restrs. and SS energy: 12.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1742.144253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.144253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.204920 (E_RNA) where: Base-Base interactions energy: -1252.688 where: short stacking energy: -529.566 Base-Backbone interact. energy: 1.116 local terms energy: -497.633037 where: bonds (distance) C4'-P energy: -94.361 bonds (distance) P-C4' energy: -71.745 flat angles C4'-P-C4' energy: -109.072 flat angles P-C4'-P energy: -71.968 tors. eta vs tors. theta energy: -150.487 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1660.326785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.326785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.466166 (E_RNA) where: Base-Base interactions energy: -1178.500 where: short stacking energy: -495.089 Base-Backbone interact. energy: -0.513 local terms energy: -488.452469 where: bonds (distance) C4'-P energy: -89.927 bonds (distance) P-C4' energy: -94.724 flat angles C4'-P-C4' energy: -111.156 flat angles P-C4'-P energy: -66.798 tors. eta vs tors. theta energy: -125.847 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1552.692043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.692043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.029197 (E_RNA) where: Base-Base interactions energy: -1084.140 where: short stacking energy: -470.850 Base-Backbone interact. energy: -2.310 local terms energy: -477.579508 where: bonds (distance) C4'-P energy: -92.666 bonds (distance) P-C4' energy: -102.177 flat angles C4'-P-C4' energy: -91.182 flat angles P-C4'-P energy: -75.198 tors. eta vs tors. theta energy: -116.356 Dist. restrs. and SS energy: 11.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1517.095558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.095558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.522126 (E_RNA) where: Base-Base interactions energy: -1091.946 where: short stacking energy: -431.547 Base-Backbone interact. energy: -2.450 local terms energy: -433.126172 where: bonds (distance) C4'-P energy: -80.704 bonds (distance) P-C4' energy: -88.182 flat angles C4'-P-C4' energy: -103.907 flat angles P-C4'-P energy: -62.776 tors. eta vs tors. theta energy: -97.557 Dist. restrs. and SS energy: 10.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2245.419382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.419382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.193696 (E_RNA) where: Base-Base interactions energy: -1612.052 where: short stacking energy: -689.965 Base-Backbone interact. energy: -3.811 local terms energy: -637.330935 where: bonds (distance) C4'-P energy: -115.180 bonds (distance) P-C4' energy: -109.231 flat angles C4'-P-C4' energy: -135.307 flat angles P-C4'-P energy: -85.325 tors. eta vs tors. theta energy: -192.287 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2178.814216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.814216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.364418 (E_RNA) where: Base-Base interactions energy: -1577.890 where: short stacking energy: -667.329 Base-Backbone interact. energy: -2.854 local terms energy: -605.620895 where: bonds (distance) C4'-P energy: -109.198 bonds (distance) P-C4' energy: -107.205 flat angles C4'-P-C4' energy: -131.559 flat angles P-C4'-P energy: -85.663 tors. eta vs tors. theta energy: -171.996 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2099.610039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.610039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.510327 (E_RNA) where: Base-Base interactions energy: -1517.555 where: short stacking energy: -633.872 Base-Backbone interact. energy: -3.033 local terms energy: -581.922264 where: bonds (distance) C4'-P energy: -107.150 bonds (distance) P-C4' energy: -104.019 flat angles C4'-P-C4' energy: -122.654 flat angles P-C4'-P energy: -78.936 tors. eta vs tors. theta energy: -169.163 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2070.870029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.870029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.263246 (E_RNA) where: Base-Base interactions energy: -1491.616 where: short stacking energy: -644.763 Base-Backbone interact. energy: -3.801 local terms energy: -578.846048 where: bonds (distance) C4'-P energy: -99.072 bonds (distance) P-C4' energy: -95.934 flat angles C4'-P-C4' energy: -124.252 flat angles P-C4'-P energy: -81.103 tors. eta vs tors. theta energy: -178.484 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1973.539016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.539016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.756311 (E_RNA) where: Base-Base interactions energy: -1424.816 where: short stacking energy: -572.290 Base-Backbone interact. energy: 0.147 local terms energy: -552.087452 where: bonds (distance) C4'-P energy: -95.238 bonds (distance) P-C4' energy: -103.888 flat angles C4'-P-C4' energy: -110.996 flat angles P-C4'-P energy: -83.518 tors. eta vs tors. theta energy: -158.447 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: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1849.584699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.584699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.662497 (E_RNA) where: Base-Base interactions energy: -1332.450 where: short stacking energy: -577.464 Base-Backbone interact. energy: 1.649 local terms energy: -530.861216 where: bonds (distance) C4'-P energy: -97.550 bonds (distance) P-C4' energy: -96.680 flat angles C4'-P-C4' energy: -114.389 flat angles P-C4'-P energy: -69.014 tors. eta vs tors. theta energy: -153.229 Dist. restrs. and SS energy: 12.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1727.053210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.053210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.363821 (E_RNA) where: Base-Base interactions energy: -1250.981 where: short stacking energy: -529.685 Base-Backbone interact. energy: -1.184 local terms energy: -481.198686 where: bonds (distance) C4'-P energy: -83.149 bonds (distance) P-C4' energy: -95.986 flat angles C4'-P-C4' energy: -116.932 flat angles P-C4'-P energy: -65.269 tors. eta vs tors. theta energy: -119.863 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: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1671.950046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.950046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.537164 (E_RNA) where: Base-Base interactions energy: -1206.891 where: short stacking energy: -505.619 Base-Backbone interact. energy: -3.137 local terms energy: -468.509328 where: bonds (distance) C4'-P energy: -81.984 bonds (distance) P-C4' energy: -74.292 flat angles C4'-P-C4' energy: -118.588 flat angles P-C4'-P energy: -76.210 tors. eta vs tors. theta energy: -117.436 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1575.492275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.492275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.591802 (E_RNA) where: Base-Base interactions energy: -1109.231 where: short stacking energy: -477.410 Base-Backbone interact. energy: 0.250 local terms energy: -476.610728 where: bonds (distance) C4'-P energy: -91.831 bonds (distance) P-C4' energy: -103.017 flat angles C4'-P-C4' energy: -96.816 flat angles P-C4'-P energy: -59.300 tors. eta vs tors. theta energy: -125.648 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: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1507.095292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.095292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.206564 (E_RNA) where: Base-Base interactions energy: -1073.090 where: short stacking energy: -446.687 Base-Backbone interact. energy: -0.869 local terms energy: -441.247282 where: bonds (distance) C4'-P energy: -81.237 bonds (distance) P-C4' energy: -88.252 flat angles C4'-P-C4' energy: -101.579 flat angles P-C4'-P energy: -63.425 tors. eta vs tors. theta energy: -106.755 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2230.584187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.584187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.530407 (E_RNA) where: Base-Base interactions energy: -1602.097 where: short stacking energy: -672.764 Base-Backbone interact. energy: -2.810 local terms energy: -628.623430 where: bonds (distance) C4'-P energy: -105.691 bonds (distance) P-C4' energy: -116.318 flat angles C4'-P-C4' energy: -132.973 flat angles P-C4'-P energy: -89.374 tors. eta vs tors. theta energy: -184.268 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2180.836403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.836403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.314758 (E_RNA) where: Base-Base interactions energy: -1566.848 where: short stacking energy: -665.822 Base-Backbone interact. energy: -1.521 local terms energy: -621.945525 where: bonds (distance) C4'-P energy: -111.297 bonds (distance) P-C4' energy: -116.547 flat angles C4'-P-C4' energy: -129.668 flat angles P-C4'-P energy: -87.083 tors. eta vs tors. theta energy: -177.350 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2102.526276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.526276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.247499 (E_RNA) where: Base-Base interactions energy: -1510.145 where: short stacking energy: -636.850 Base-Backbone interact. energy: -0.544 local terms energy: -594.558302 where: bonds (distance) C4'-P energy: -104.389 bonds (distance) P-C4' energy: -94.048 flat angles C4'-P-C4' energy: -131.894 flat angles P-C4'-P energy: -86.092 tors. eta vs tors. theta energy: -178.135 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: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2087.829297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.829297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.030871 (E_RNA) where: Base-Base interactions energy: -1509.950 where: short stacking energy: -625.547 Base-Backbone interact. energy: -4.369 local terms energy: -578.711488 where: bonds (distance) C4'-P energy: -97.868 bonds (distance) P-C4' energy: -102.416 flat angles C4'-P-C4' energy: -125.006 flat angles P-C4'-P energy: -82.788 tors. eta vs tors. theta energy: -170.633 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2001.226183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.226183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.741322 (E_RNA) where: Base-Base interactions energy: -1448.799 where: short stacking energy: -604.651 Base-Backbone interact. energy: -0.534 local terms energy: -555.409130 where: bonds (distance) C4'-P energy: -108.772 bonds (distance) P-C4' energy: -85.843 flat angles C4'-P-C4' energy: -129.901 flat angles P-C4'-P energy: -61.908 tors. eta vs tors. theta energy: -168.985 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: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1823.686259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.686259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.905333 (E_RNA) where: Base-Base interactions energy: -1319.982 where: short stacking energy: -560.237 Base-Backbone interact. energy: -1.426 local terms energy: -516.496614 where: bonds (distance) C4'-P energy: -84.336 bonds (distance) P-C4' energy: -98.570 flat angles C4'-P-C4' energy: -114.209 flat angles P-C4'-P energy: -78.934 tors. eta vs tors. theta energy: -140.447 Dist. restrs. and SS energy: 14.219 (S_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: 461 Temperature: 1.200000 Total energy: -1757.896792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.896792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.771708 (E_RNA) where: Base-Base interactions energy: -1296.584 where: short stacking energy: -535.763 Base-Backbone interact. energy: -0.794 local terms energy: -465.394121 where: bonds (distance) C4'-P energy: -68.687 bonds (distance) P-C4' energy: -92.408 flat angles C4'-P-C4' energy: -103.950 flat angles P-C4'-P energy: -73.735 tors. eta vs tors. theta energy: -126.614 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1704.863802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.863802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.188497 (E_RNA) where: Base-Base interactions energy: -1221.902 where: short stacking energy: -505.871 Base-Backbone interact. energy: -1.323 local terms energy: -489.964197 where: bonds (distance) C4'-P energy: -94.364 bonds (distance) P-C4' energy: -103.873 flat angles C4'-P-C4' energy: -99.253 flat angles P-C4'-P energy: -69.157 tors. eta vs tors. theta energy: -123.317 Dist. restrs. and SS energy: 8.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1554.275732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.275732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.677153 (E_RNA) where: Base-Base interactions energy: -1110.767 where: short stacking energy: -465.551 Base-Backbone interact. energy: -0.637 local terms energy: -455.273315 where: bonds (distance) C4'-P energy: -81.439 bonds (distance) P-C4' energy: -86.405 flat angles C4'-P-C4' energy: -111.739 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -129.809 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: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1516.824818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.824818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.586830 (E_RNA) where: Base-Base interactions energy: -1104.818 where: short stacking energy: -463.544 Base-Backbone interact. energy: 0.728 local terms energy: -417.497142 where: bonds (distance) C4'-P energy: -59.049 bonds (distance) P-C4' energy: -91.926 flat angles C4'-P-C4' energy: -101.119 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -114.617 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2232.698610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.698610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.020787 (E_RNA) where: Base-Base interactions energy: -1609.609 where: short stacking energy: -674.690 Base-Backbone interact. energy: 3.421 local terms energy: -629.832969 where: bonds (distance) C4'-P energy: -117.727 bonds (distance) P-C4' energy: -113.805 flat angles C4'-P-C4' energy: -123.568 flat angles P-C4'-P energy: -83.715 tors. eta vs tors. theta energy: -191.019 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: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2145.594914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.594914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.826559 (E_RNA) where: Base-Base interactions energy: -1570.382 where: short stacking energy: -665.319 Base-Backbone interact. energy: 0.163 local terms energy: -586.607940 where: bonds (distance) C4'-P energy: -112.462 bonds (distance) P-C4' energy: -95.369 flat angles C4'-P-C4' energy: -127.410 flat angles P-C4'-P energy: -80.434 tors. eta vs tors. theta energy: -170.934 Dist. restrs. and SS energy: 11.232 (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: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2097.102853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.102853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.318380 (E_RNA) where: Base-Base interactions energy: -1519.763 where: short stacking energy: -618.436 Base-Backbone interact. energy: -2.538 local terms energy: -576.017721 where: bonds (distance) C4'-P energy: -104.169 bonds (distance) P-C4' energy: -104.762 flat angles C4'-P-C4' energy: -123.392 flat angles P-C4'-P energy: -87.103 tors. eta vs tors. theta energy: -156.592 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2028.968270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.968270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.085225 (E_RNA) where: Base-Base interactions energy: -1472.488 where: short stacking energy: -600.002 Base-Backbone interact. energy: -2.939 local terms energy: -557.657367 where: bonds (distance) C4'-P energy: -101.374 bonds (distance) P-C4' energy: -103.865 flat angles C4'-P-C4' energy: -115.481 flat angles P-C4'-P energy: -70.499 tors. eta vs tors. theta energy: -166.439 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1920.501289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.501289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.954425 (E_RNA) where: Base-Base interactions energy: -1390.292 where: short stacking energy: -586.575 Base-Backbone interact. energy: -0.557 local terms energy: -539.104865 where: bonds (distance) C4'-P energy: -102.833 bonds (distance) P-C4' energy: -99.124 flat angles C4'-P-C4' energy: -120.121 flat angles P-C4'-P energy: -64.663 tors. eta vs tors. theta energy: -152.364 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1951.054218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.054218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.794806 (E_RNA) where: Base-Base interactions energy: -1411.070 where: short stacking energy: -579.700 Base-Backbone interact. energy: -1.841 local terms energy: -542.884460 where: bonds (distance) C4'-P energy: -91.535 bonds (distance) P-C4' energy: -80.143 flat angles C4'-P-C4' energy: -120.410 flat angles P-C4'-P energy: -85.512 tors. eta vs tors. theta energy: -165.284 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: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1750.654598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.654598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.150907 (E_RNA) where: Base-Base interactions energy: -1266.504 where: short stacking energy: -525.354 Base-Backbone interact. energy: -1.395 local terms energy: -486.252282 where: bonds (distance) C4'-P energy: -90.045 bonds (distance) P-C4' energy: -97.068 flat angles C4'-P-C4' energy: -112.070 flat angles P-C4'-P energy: -72.514 tors. eta vs tors. theta energy: -114.555 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1755.797523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.797523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.604152 (E_RNA) where: Base-Base interactions energy: -1251.040 where: short stacking energy: -503.040 Base-Backbone interact. energy: -2.928 local terms energy: -505.635695 where: bonds (distance) C4'-P energy: -103.461 bonds (distance) P-C4' energy: -94.991 flat angles C4'-P-C4' energy: -116.939 flat angles P-C4'-P energy: -53.038 tors. eta vs tors. theta energy: -137.206 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: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1539.954891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.954891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.980881 (E_RNA) where: Base-Base interactions energy: -1081.550 where: short stacking energy: -454.974 Base-Backbone interact. energy: 0.297 local terms energy: -469.728524 where: bonds (distance) C4'-P energy: -84.530 bonds (distance) P-C4' energy: -91.228 flat angles C4'-P-C4' energy: -107.962 flat angles P-C4'-P energy: -65.369 tors. eta vs tors. theta energy: -120.639 Dist. restrs. and SS energy: 11.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1481.253939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.253939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.975837 (E_RNA) where: Base-Base interactions energy: -1066.400 where: short stacking energy: -427.947 Base-Backbone interact. energy: 4.173 local terms energy: -424.749078 where: bonds (distance) C4'-P energy: -69.996 bonds (distance) P-C4' energy: -89.220 flat angles C4'-P-C4' energy: -109.013 flat angles P-C4'-P energy: -52.212 tors. eta vs tors. theta energy: -104.307 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: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2249.095891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.095891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.375624 (E_RNA) where: Base-Base interactions energy: -1619.656 where: short stacking energy: -667.935 Base-Backbone interact. energy: -3.403 local terms energy: -629.316219 where: bonds (distance) C4'-P energy: -116.395 bonds (distance) P-C4' energy: -113.810 flat angles C4'-P-C4' energy: -125.311 flat angles P-C4'-P energy: -84.276 tors. eta vs tors. theta energy: -189.524 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: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2158.517437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.517437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.912640 (E_RNA) where: Base-Base interactions energy: -1571.813 where: short stacking energy: -652.809 Base-Backbone interact. energy: -0.855 local terms energy: -597.244669 where: bonds (distance) C4'-P energy: -114.250 bonds (distance) P-C4' energy: -118.053 flat angles C4'-P-C4' energy: -125.071 flat angles P-C4'-P energy: -70.713 tors. eta vs tors. theta energy: -169.158 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: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2081.881613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.881613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.497233 (E_RNA) where: Base-Base interactions energy: -1519.376 where: short stacking energy: -628.544 Base-Backbone interact. energy: 1.111 local terms energy: -565.232748 where: bonds (distance) C4'-P energy: -109.333 bonds (distance) P-C4' energy: -91.725 flat angles C4'-P-C4' energy: -111.222 flat angles P-C4'-P energy: -88.603 tors. eta vs tors. theta energy: -164.349 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: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2046.177271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.177271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.725855 (E_RNA) where: Base-Base interactions energy: -1476.349 where: short stacking energy: -623.022 Base-Backbone interact. energy: -3.115 local terms energy: -570.261829 where: bonds (distance) C4'-P energy: -93.178 bonds (distance) P-C4' energy: -99.285 flat angles C4'-P-C4' energy: -123.774 flat angles P-C4'-P energy: -86.419 tors. eta vs tors. theta energy: -167.606 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1909.868367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.868367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.899536 (E_RNA) where: Base-Base interactions energy: -1367.363 where: short stacking energy: -582.209 Base-Backbone interact. energy: -0.911 local terms energy: -551.625959 where: bonds (distance) C4'-P energy: -91.921 bonds (distance) P-C4' energy: -101.509 flat angles C4'-P-C4' energy: -111.726 flat angles P-C4'-P energy: -87.341 tors. eta vs tors. theta energy: -159.129 Dist. restrs. and SS energy: 10.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1910.448427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.448427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.023122 (E_RNA) where: Base-Base interactions energy: -1382.841 where: short stacking energy: -555.204 Base-Backbone interact. energy: -1.053 local terms energy: -530.128746 where: bonds (distance) C4'-P energy: -87.375 bonds (distance) P-C4' energy: -90.382 flat angles C4'-P-C4' energy: -108.852 flat angles P-C4'-P energy: -87.390 tors. eta vs tors. theta energy: -156.129 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1761.472512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.472512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.701266 (E_RNA) where: Base-Base interactions energy: -1264.404 where: short stacking energy: -527.418 Base-Backbone interact. energy: 2.523 local terms energy: -504.820199 where: bonds (distance) C4'-P energy: -92.037 bonds (distance) P-C4' energy: -98.264 flat angles C4'-P-C4' energy: -107.315 flat angles P-C4'-P energy: -70.552 tors. eta vs tors. theta energy: -136.651 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1605.382156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.382156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.920930 (E_RNA) where: Base-Base interactions energy: -1127.900 where: short stacking energy: -474.584 Base-Backbone interact. energy: -3.842 local terms energy: -484.178964 where: bonds (distance) C4'-P energy: -99.189 bonds (distance) P-C4' energy: -85.730 flat angles C4'-P-C4' energy: -110.016 flat angles P-C4'-P energy: -66.538 tors. eta vs tors. theta energy: -122.706 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: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1692.043761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.043761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.907945 (E_RNA) where: Base-Base interactions energy: -1219.629 where: short stacking energy: -515.187 Base-Backbone interact. energy: 0.040 local terms energy: -481.318735 where: bonds (distance) C4'-P energy: -92.122 bonds (distance) P-C4' energy: -88.827 flat angles C4'-P-C4' energy: -112.335 flat angles P-C4'-P energy: -54.556 tors. eta vs tors. theta energy: -133.478 Dist. restrs. and SS energy: 8.864 (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: 463 Temperature: 1.350000 Total energy: -1531.847966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.847966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.039771 (E_RNA) where: Base-Base interactions energy: -1102.707 where: short stacking energy: -455.761 Base-Backbone interact. energy: -2.158 local terms energy: -434.174932 where: bonds (distance) C4'-P energy: -77.165 bonds (distance) P-C4' energy: -99.872 flat angles C4'-P-C4' energy: -106.468 flat angles P-C4'-P energy: -59.836 tors. eta vs tors. theta energy: -90.834 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2240.371780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.371780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.504461 (E_RNA) where: Base-Base interactions energy: -1611.391 where: short stacking energy: -670.551 Base-Backbone interact. energy: -4.490 local terms energy: -627.622893 where: bonds (distance) C4'-P energy: -110.796 bonds (distance) P-C4' energy: -109.844 flat angles C4'-P-C4' energy: -135.249 flat angles P-C4'-P energy: -84.662 tors. eta vs tors. theta energy: -187.071 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2138.093927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.093927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.315415 (E_RNA) where: Base-Base interactions energy: -1548.533 where: short stacking energy: -656.292 Base-Backbone interact. energy: -2.249 local terms energy: -597.533034 where: bonds (distance) C4'-P energy: -105.227 bonds (distance) P-C4' energy: -110.037 flat angles C4'-P-C4' energy: -126.456 flat angles P-C4'-P energy: -90.330 tors. eta vs tors. theta energy: -165.484 Dist. restrs. and SS energy: 10.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2115.280360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.280360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.606215 (E_RNA) where: Base-Base interactions energy: -1511.386 where: short stacking energy: -633.489 Base-Backbone interact. energy: -0.537 local terms energy: -605.682952 where: bonds (distance) C4'-P energy: -102.080 bonds (distance) P-C4' energy: -106.849 flat angles C4'-P-C4' energy: -130.672 flat angles P-C4'-P energy: -88.800 tors. eta vs tors. theta energy: -177.282 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: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2014.095898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.095898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.144210 (E_RNA) where: Base-Base interactions energy: -1447.282 where: short stacking energy: -607.395 Base-Backbone interact. energy: -4.494 local terms energy: -566.368232 where: bonds (distance) C4'-P energy: -98.164 bonds (distance) P-C4' energy: -109.087 flat angles C4'-P-C4' energy: -116.405 flat angles P-C4'-P energy: -80.036 tors. eta vs tors. theta energy: -162.676 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1953.525121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.525121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.988684 (E_RNA) where: Base-Base interactions energy: -1420.344 where: short stacking energy: -600.873 Base-Backbone interact. energy: -2.146 local terms energy: -535.498674 where: bonds (distance) C4'-P energy: -109.536 bonds (distance) P-C4' energy: -82.350 flat angles C4'-P-C4' energy: -112.087 flat angles P-C4'-P energy: -66.022 tors. eta vs tors. theta energy: -165.504 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1898.938654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.938654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.737851 (E_RNA) where: Base-Base interactions energy: -1367.237 where: short stacking energy: -573.080 Base-Backbone interact. energy: -1.049 local terms energy: -542.451985 where: bonds (distance) C4'-P energy: -90.712 bonds (distance) P-C4' energy: -99.703 flat angles C4'-P-C4' energy: -116.099 flat angles P-C4'-P energy: -76.988 tors. eta vs tors. theta energy: -158.950 Dist. restrs. and SS energy: 11.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1776.663012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.663012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.310381 (E_RNA) where: Base-Base interactions energy: -1274.717 where: short stacking energy: -546.681 Base-Backbone interact. energy: -1.636 local terms energy: -505.957527 where: bonds (distance) C4'-P energy: -76.602 bonds (distance) P-C4' energy: -108.109 flat angles C4'-P-C4' energy: -116.427 flat angles P-C4'-P energy: -68.681 tors. eta vs tors. theta energy: -136.138 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: 464 Temperature: 1.250000 Total energy: -1619.460322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.460322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.082188 (E_RNA) where: Base-Base interactions energy: -1163.505 where: short stacking energy: -500.089 Base-Backbone interact. energy: 0.929 local terms energy: -464.505769 where: bonds (distance) C4'-P energy: -93.965 bonds (distance) P-C4' energy: -77.766 flat angles C4'-P-C4' energy: -95.138 flat angles P-C4'-P energy: -68.763 tors. eta vs tors. theta energy: -128.874 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1658.610890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.610890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.232962 (E_RNA) where: Base-Base interactions energy: -1197.580 where: short stacking energy: -502.523 Base-Backbone interact. energy: 2.537 local terms energy: -467.189164 where: bonds (distance) C4'-P energy: -86.011 bonds (distance) P-C4' energy: -87.823 flat angles C4'-P-C4' energy: -102.953 flat angles P-C4'-P energy: -69.192 tors. eta vs tors. theta energy: -121.210 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: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1483.332217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.332217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.669333 (E_RNA) where: Base-Base interactions energy: -1068.157 where: short stacking energy: -436.029 Base-Backbone interact. energy: -1.929 local terms energy: -421.583096 where: bonds (distance) C4'-P energy: -80.168 bonds (distance) P-C4' energy: -87.435 flat angles C4'-P-C4' energy: -93.329 flat angles P-C4'-P energy: -60.003 tors. eta vs tors. theta energy: -100.647 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: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2269.006952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.006952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.753058 (E_RNA) where: Base-Base interactions energy: -1630.447 where: short stacking energy: -692.243 Base-Backbone interact. energy: -2.572 local terms energy: -640.734329 where: bonds (distance) C4'-P energy: -97.751 bonds (distance) P-C4' energy: -118.604 flat angles C4'-P-C4' energy: -134.876 flat angles P-C4'-P energy: -91.995 tors. eta vs tors. theta energy: -197.509 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2117.252966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.252966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.072572 (E_RNA) where: Base-Base interactions energy: -1522.512 where: short stacking energy: -616.034 Base-Backbone interact. energy: -5.055 local terms energy: -597.505426 where: bonds (distance) C4'-P energy: -113.386 bonds (distance) P-C4' energy: -103.149 flat angles C4'-P-C4' energy: -136.672 flat angles P-C4'-P energy: -77.715 tors. eta vs tors. theta energy: -166.585 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2084.693552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.693552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.474120 (E_RNA) where: Base-Base interactions energy: -1524.525 where: short stacking energy: -634.672 Base-Backbone interact. energy: -2.239 local terms energy: -560.710090 where: bonds (distance) C4'-P energy: -101.781 bonds (distance) P-C4' energy: -90.760 flat angles C4'-P-C4' energy: -123.954 flat angles P-C4'-P energy: -78.348 tors. eta vs tors. theta energy: -165.866 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2044.031885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.031885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.449340 (E_RNA) where: Base-Base interactions energy: -1465.667 where: short stacking energy: -633.494 Base-Backbone interact. energy: -1.653 local terms energy: -581.129851 where: bonds (distance) C4'-P energy: -107.360 bonds (distance) P-C4' energy: -97.401 flat angles C4'-P-C4' energy: -116.657 flat angles P-C4'-P energy: -83.764 tors. eta vs tors. theta energy: -175.948 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: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1978.014970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.014970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.876100 (E_RNA) where: Base-Base interactions energy: -1395.636 where: short stacking energy: -591.640 Base-Backbone interact. energy: -1.099 local terms energy: -587.140778 where: bonds (distance) C4'-P energy: -106.557 bonds (distance) P-C4' energy: -107.124 flat angles C4'-P-C4' energy: -119.866 flat angles P-C4'-P energy: -82.900 tors. eta vs tors. theta energy: -170.693 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1890.339563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.339563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.777202 (E_RNA) where: Base-Base interactions energy: -1348.282 where: short stacking energy: -562.994 Base-Backbone interact. energy: -2.116 local terms energy: -551.378856 where: bonds (distance) C4'-P energy: -105.526 bonds (distance) P-C4' energy: -92.698 flat angles C4'-P-C4' energy: -113.243 flat angles P-C4'-P energy: -68.538 tors. eta vs tors. theta energy: -171.375 Dist. restrs. and SS energy: 11.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1762.760337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.760337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.383980 (E_RNA) where: Base-Base interactions energy: -1262.334 where: short stacking energy: -531.155 Base-Backbone interact. energy: 2.077 local terms energy: -506.127215 where: bonds (distance) C4'-P energy: -76.280 bonds (distance) P-C4' energy: -108.198 flat angles C4'-P-C4' energy: -113.528 flat angles P-C4'-P energy: -69.920 tors. eta vs tors. theta energy: -138.201 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1627.950836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.950836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.851740 (E_RNA) where: Base-Base interactions energy: -1190.269 where: short stacking energy: -504.483 Base-Backbone interact. energy: 0.408 local terms energy: -445.990500 where: bonds (distance) C4'-P energy: -74.134 bonds (distance) P-C4' energy: -90.481 flat angles C4'-P-C4' energy: -97.662 flat angles P-C4'-P energy: -59.770 tors. eta vs tors. theta energy: -123.944 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1615.286625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.286625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.547343 (E_RNA) where: Base-Base interactions energy: -1147.637 where: short stacking energy: -482.260 Base-Backbone interact. energy: -3.057 local terms energy: -468.853357 where: bonds (distance) C4'-P energy: -89.756 bonds (distance) P-C4' energy: -89.517 flat angles C4'-P-C4' energy: -105.920 flat angles P-C4'-P energy: -64.289 tors. eta vs tors. theta energy: -119.371 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1505.784264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.784264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.700021 (E_RNA) where: Base-Base interactions energy: -1099.924 where: short stacking energy: -444.103 Base-Backbone interact. energy: -0.694 local terms energy: -417.081918 where: bonds (distance) C4'-P energy: -84.682 bonds (distance) P-C4' energy: -84.130 flat angles C4'-P-C4' energy: -83.548 flat angles P-C4'-P energy: -60.422 tors. eta vs tors. theta energy: -104.300 Dist. restrs. and SS energy: 11.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2238.629506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.629506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.361620 (E_RNA) where: Base-Base interactions energy: -1612.721 where: short stacking energy: -679.465 Base-Backbone interact. energy: -4.999 local terms energy: -624.641106 where: bonds (distance) C4'-P energy: -113.360 bonds (distance) P-C4' energy: -110.787 flat angles C4'-P-C4' energy: -124.956 flat angles P-C4'-P energy: -77.064 tors. eta vs tors. theta energy: -198.473 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: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2114.675489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.675489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.115112 (E_RNA) where: Base-Base interactions energy: -1504.757 where: short stacking energy: -615.161 Base-Backbone interact. energy: -2.347 local terms energy: -613.011134 where: bonds (distance) C4'-P energy: -98.218 bonds (distance) P-C4' energy: -122.516 flat angles C4'-P-C4' energy: -129.448 flat angles P-C4'-P energy: -89.392 tors. eta vs tors. theta energy: -173.437 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2103.800472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.800472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.378377 (E_RNA) where: Base-Base interactions energy: -1503.149 where: short stacking energy: -654.898 Base-Backbone interact. energy: -1.708 local terms energy: -605.521032 where: bonds (distance) C4'-P energy: -104.158 bonds (distance) P-C4' energy: -113.236 flat angles C4'-P-C4' energy: -130.550 flat angles P-C4'-P energy: -81.284 tors. eta vs tors. theta energy: -176.293 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2057.170118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.170118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.768807 (E_RNA) where: Base-Base interactions energy: -1505.506 where: short stacking energy: -605.204 Base-Backbone interact. energy: -1.903 local terms energy: -552.360069 where: bonds (distance) C4'-P energy: -95.220 bonds (distance) P-C4' energy: -110.043 flat angles C4'-P-C4' energy: -121.360 flat angles P-C4'-P energy: -65.302 tors. eta vs tors. theta energy: -160.435 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: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1988.047042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.047042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.315217 (E_RNA) where: Base-Base interactions energy: -1433.601 where: short stacking energy: -603.742 Base-Backbone interact. energy: -0.990 local terms energy: -559.724186 where: bonds (distance) C4'-P energy: -98.299 bonds (distance) P-C4' energy: -96.705 flat angles C4'-P-C4' energy: -124.974 flat angles P-C4'-P energy: -79.626 tors. eta vs tors. theta energy: -160.120 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1938.148385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.148385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.652007 (E_RNA) where: Base-Base interactions energy: -1378.761 where: short stacking energy: -593.160 Base-Backbone interact. energy: -1.630 local terms energy: -570.260452 where: bonds (distance) C4'-P energy: -100.349 bonds (distance) P-C4' energy: -105.968 flat angles C4'-P-C4' energy: -123.300 flat angles P-C4'-P energy: -74.754 tors. eta vs tors. theta energy: -165.890 Dist. restrs. and SS energy: 12.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1772.423967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.423967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.743829 (E_RNA) where: Base-Base interactions energy: -1280.794 where: short stacking energy: -539.823 Base-Backbone interact. energy: 2.197 local terms energy: -498.147102 where: bonds (distance) C4'-P energy: -92.489 bonds (distance) P-C4' energy: -99.943 flat angles C4'-P-C4' energy: -103.511 flat angles P-C4'-P energy: -69.833 tors. eta vs tors. theta energy: -132.371 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: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1614.365615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.365615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.367991 (E_RNA) where: Base-Base interactions energy: -1163.350 where: short stacking energy: -474.565 Base-Backbone interact. energy: -1.181 local terms energy: -455.836934 where: bonds (distance) C4'-P energy: -78.754 bonds (distance) P-C4' energy: -92.037 flat angles C4'-P-C4' energy: -111.083 flat angles P-C4'-P energy: -61.729 tors. eta vs tors. theta energy: -112.235 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1531.081829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.081829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.119885 (E_RNA) where: Base-Base interactions energy: -1106.461 where: short stacking energy: -449.390 Base-Backbone interact. energy: -2.934 local terms energy: -426.725080 where: bonds (distance) C4'-P energy: -93.600 bonds (distance) P-C4' energy: -84.104 flat angles C4'-P-C4' energy: -106.142 flat angles P-C4'-P energy: -47.255 tors. eta vs tors. theta energy: -95.625 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1604.460017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.460017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.928806 (E_RNA) where: Base-Base interactions energy: -1156.000 where: short stacking energy: -457.980 Base-Backbone interact. energy: -1.189 local terms energy: -453.739008 where: bonds (distance) C4'-P energy: -75.487 bonds (distance) P-C4' energy: -83.082 flat angles C4'-P-C4' energy: -112.643 flat angles P-C4'-P energy: -69.019 tors. eta vs tors. theta energy: -113.507 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: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2253.940707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.940707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.969272 (E_RNA) where: Base-Base interactions energy: -1627.522 where: short stacking energy: -676.081 Base-Backbone interact. energy: 0.401 local terms energy: -630.847820 where: bonds (distance) C4'-P energy: -113.625 bonds (distance) P-C4' energy: -100.950 flat angles C4'-P-C4' energy: -136.241 flat angles P-C4'-P energy: -87.599 tors. eta vs tors. theta energy: -192.432 Dist. restrs. and SS energy: 4.029 (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: 467 Temperature: 0.950000 Total energy: -2151.468613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.468613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.692994 (E_RNA) where: Base-Base interactions energy: -1562.131 where: short stacking energy: -642.565 Base-Backbone interact. energy: -1.842 local terms energy: -593.719648 where: bonds (distance) C4'-P energy: -109.755 bonds (distance) P-C4' energy: -101.286 flat angles C4'-P-C4' energy: -127.324 flat angles P-C4'-P energy: -76.795 tors. eta vs tors. theta energy: -178.559 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: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2075.403182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.403182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.726132 (E_RNA) where: Base-Base interactions energy: -1483.333 where: short stacking energy: -623.672 Base-Backbone interact. energy: -1.393 local terms energy: -597.000753 where: bonds (distance) C4'-P energy: -104.777 bonds (distance) P-C4' energy: -94.254 flat angles C4'-P-C4' energy: -129.976 flat angles P-C4'-P energy: -93.818 tors. eta vs tors. theta energy: -174.176 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2022.215381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.215381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.262786 (E_RNA) where: Base-Base interactions energy: -1474.677 where: short stacking energy: -584.354 Base-Backbone interact. energy: -5.379 local terms energy: -545.207122 where: bonds (distance) C4'-P energy: -93.837 bonds (distance) P-C4' energy: -108.163 flat angles C4'-P-C4' energy: -114.898 flat angles P-C4'-P energy: -70.104 tors. eta vs tors. theta energy: -158.204 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1973.803328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.803328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.049220 (E_RNA) where: Base-Base interactions energy: -1416.825 where: short stacking energy: -609.650 Base-Backbone interact. energy: -1.787 local terms energy: -561.436745 where: bonds (distance) C4'-P energy: -95.391 bonds (distance) P-C4' energy: -94.273 flat angles C4'-P-C4' energy: -129.865 flat angles P-C4'-P energy: -73.369 tors. eta vs tors. theta energy: -168.540 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1860.040837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.040837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.888364 (E_RNA) where: Base-Base interactions energy: -1340.973 where: short stacking energy: -581.696 Base-Backbone interact. energy: -2.200 local terms energy: -528.714954 where: bonds (distance) C4'-P energy: -79.860 bonds (distance) P-C4' energy: -99.724 flat angles C4'-P-C4' energy: -120.798 flat angles P-C4'-P energy: -69.623 tors. eta vs tors. theta energy: -158.709 Dist. restrs. and SS energy: 11.848 (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: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1761.700078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.700078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.888455 (E_RNA) where: Base-Base interactions energy: -1312.949 where: short stacking energy: -549.445 Base-Backbone interact. energy: 3.341 local terms energy: -464.280054 where: bonds (distance) C4'-P energy: -78.969 bonds (distance) P-C4' energy: -92.716 flat angles C4'-P-C4' energy: -97.627 flat angles P-C4'-P energy: -58.922 tors. eta vs tors. theta energy: -136.046 Dist. restrs. and SS energy: 12.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1652.330674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.330674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.838358 (E_RNA) where: Base-Base interactions energy: -1167.911 where: short stacking energy: -483.586 Base-Backbone interact. energy: -0.443 local terms energy: -492.484326 where: bonds (distance) C4'-P energy: -89.554 bonds (distance) P-C4' energy: -96.028 flat angles C4'-P-C4' energy: -117.250 flat angles P-C4'-P energy: -73.076 tors. eta vs tors. theta energy: -116.577 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: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1540.206401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.206401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.757011 (E_RNA) where: Base-Base interactions energy: -1103.066 where: short stacking energy: -463.460 Base-Backbone interact. energy: 7.635 local terms energy: -447.325522 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -82.165 flat angles C4'-P-C4' energy: -112.056 flat angles P-C4'-P energy: -74.984 tors. eta vs tors. theta energy: -119.565 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1639.831196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.831196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.231252 (E_RNA) where: Base-Base interactions energy: -1211.009 where: short stacking energy: -514.316 Base-Backbone interact. energy: 1.261 local terms energy: -436.483931 where: bonds (distance) C4'-P energy: -84.959 bonds (distance) P-C4' energy: -80.500 flat angles C4'-P-C4' energy: -91.533 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -122.962 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: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2250.725690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.725690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.229538 (E_RNA) where: Base-Base interactions energy: -1617.668 where: short stacking energy: -668.007 Base-Backbone interact. energy: -0.988 local terms energy: -636.574210 where: bonds (distance) C4'-P energy: -100.937 bonds (distance) P-C4' energy: -104.483 flat angles C4'-P-C4' energy: -139.088 flat angles P-C4'-P energy: -96.249 tors. eta vs tors. theta energy: -195.816 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2133.745151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.745151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.007407 (E_RNA) where: Base-Base interactions energy: -1538.446 where: short stacking energy: -621.176 Base-Backbone interact. energy: -4.403 local terms energy: -596.157657 where: bonds (distance) C4'-P energy: -110.671 bonds (distance) P-C4' energy: -104.327 flat angles C4'-P-C4' energy: -123.245 flat angles P-C4'-P energy: -86.996 tors. eta vs tors. theta energy: -170.919 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2075.550412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.550412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.291386 (E_RNA) where: Base-Base interactions energy: -1506.972 where: short stacking energy: -624.438 Base-Backbone interact. energy: -2.307 local terms energy: -570.013314 where: bonds (distance) C4'-P energy: -101.438 bonds (distance) P-C4' energy: -99.174 flat angles C4'-P-C4' energy: -128.655 flat angles P-C4'-P energy: -66.368 tors. eta vs tors. theta energy: -174.378 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2039.853713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.853713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.905424 (E_RNA) where: Base-Base interactions energy: -1468.362 where: short stacking energy: -600.322 Base-Backbone interact. energy: -2.662 local terms energy: -571.881454 where: bonds (distance) C4'-P energy: -111.453 bonds (distance) P-C4' energy: -99.157 flat angles C4'-P-C4' energy: -126.626 flat angles P-C4'-P energy: -76.974 tors. eta vs tors. theta energy: -157.672 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1969.352028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.352028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.266055 (E_RNA) where: Base-Base interactions energy: -1397.184 where: short stacking energy: -570.758 Base-Backbone interact. energy: -2.376 local terms energy: -574.706401 where: bonds (distance) C4'-P energy: -106.300 bonds (distance) P-C4' energy: -97.694 flat angles C4'-P-C4' energy: -129.002 flat angles P-C4'-P energy: -77.648 tors. eta vs tors. theta energy: -164.062 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: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1845.063823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.063823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.693334 (E_RNA) where: Base-Base interactions energy: -1332.623 where: short stacking energy: -579.555 Base-Backbone interact. energy: 0.833 local terms energy: -524.903794 where: bonds (distance) C4'-P energy: -90.125 bonds (distance) P-C4' energy: -95.294 flat angles C4'-P-C4' energy: -111.305 flat angles P-C4'-P energy: -76.260 tors. eta vs tors. theta energy: -151.920 Dist. restrs. and SS energy: 11.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1736.803656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.803656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.102814 (E_RNA) where: Base-Base interactions energy: -1242.106 where: short stacking energy: -490.076 Base-Backbone interact. energy: -1.699 local terms energy: -497.297875 where: bonds (distance) C4'-P energy: -91.664 bonds (distance) P-C4' energy: -91.380 flat angles C4'-P-C4' energy: -107.152 flat angles P-C4'-P energy: -78.578 tors. eta vs tors. theta energy: -128.525 Dist. restrs. and SS energy: 4.299 (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: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1598.714381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.714381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.192917 (E_RNA) where: Base-Base interactions energy: -1156.629 where: short stacking energy: -470.514 Base-Backbone interact. energy: -0.060 local terms energy: -449.504268 where: bonds (distance) C4'-P energy: -95.075 bonds (distance) P-C4' energy: -89.808 flat angles C4'-P-C4' energy: -93.787 flat angles P-C4'-P energy: -54.341 tors. eta vs tors. theta energy: -116.493 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1673.638239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.638239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.007368 (E_RNA) where: Base-Base interactions energy: -1206.261 where: short stacking energy: -490.274 Base-Backbone interact. energy: 0.836 local terms energy: -473.582660 where: bonds (distance) C4'-P energy: -97.098 bonds (distance) P-C4' energy: -81.467 flat angles C4'-P-C4' energy: -104.114 flat angles P-C4'-P energy: -75.374 tors. eta vs tors. theta energy: -115.529 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1522.124582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.124582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.213766 (E_RNA) where: Base-Base interactions energy: -1090.358 where: short stacking energy: -456.076 Base-Backbone interact. energy: 0.455 local terms energy: -435.311128 where: bonds (distance) C4'-P energy: -86.497 bonds (distance) P-C4' energy: -81.180 flat angles C4'-P-C4' energy: -101.795 flat angles P-C4'-P energy: -52.905 tors. eta vs tors. theta energy: -112.934 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2272.808941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.808941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.179984 (E_RNA) where: Base-Base interactions energy: -1612.349 where: short stacking energy: -677.586 Base-Backbone interact. energy: 0.869 local terms energy: -665.700256 where: bonds (distance) C4'-P energy: -113.772 bonds (distance) P-C4' energy: -108.641 flat angles C4'-P-C4' energy: -143.535 flat angles P-C4'-P energy: -108.765 tors. eta vs tors. theta energy: -190.987 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2142.962292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.962292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.176511 (E_RNA) where: Base-Base interactions energy: -1540.631 where: short stacking energy: -636.033 Base-Backbone interact. energy: -2.690 local terms energy: -607.854873 where: bonds (distance) C4'-P energy: -108.940 bonds (distance) P-C4' energy: -116.471 flat angles C4'-P-C4' energy: -132.930 flat angles P-C4'-P energy: -80.567 tors. eta vs tors. theta energy: -168.948 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2121.596109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.596109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.879239 (E_RNA) where: Base-Base interactions energy: -1536.405 where: short stacking energy: -641.507 Base-Backbone interact. energy: 1.141 local terms energy: -590.615790 where: bonds (distance) C4'-P energy: -97.654 bonds (distance) P-C4' energy: -98.683 flat angles C4'-P-C4' energy: -126.840 flat angles P-C4'-P energy: -81.406 tors. eta vs tors. theta energy: -186.032 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2048.815800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.815800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.817381 (E_RNA) where: Base-Base interactions energy: -1482.477 where: short stacking energy: -582.044 Base-Backbone interact. energy: -1.944 local terms energy: -566.396734 where: bonds (distance) C4'-P energy: -99.123 bonds (distance) P-C4' energy: -117.194 flat angles C4'-P-C4' energy: -120.284 flat angles P-C4'-P energy: -76.160 tors. eta vs tors. theta energy: -153.636 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1999.197991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.197991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.611000 (E_RNA) where: Base-Base interactions energy: -1457.987 where: short stacking energy: -592.884 Base-Backbone interact. energy: -0.583 local terms energy: -546.041004 where: bonds (distance) C4'-P energy: -93.011 bonds (distance) P-C4' energy: -98.584 flat angles C4'-P-C4' energy: -119.567 flat angles P-C4'-P energy: -66.124 tors. eta vs tors. theta energy: -168.755 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1861.683044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.683044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.448487 (E_RNA) where: Base-Base interactions energy: -1321.375 where: short stacking energy: -544.887 Base-Backbone interact. energy: 2.324 local terms energy: -554.397712 where: bonds (distance) C4'-P energy: -85.076 bonds (distance) P-C4' energy: -117.523 flat angles C4'-P-C4' energy: -127.500 flat angles P-C4'-P energy: -77.716 tors. eta vs tors. theta energy: -146.584 Dist. restrs. and SS energy: 11.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1730.826349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.826349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.155831 (E_RNA) where: Base-Base interactions energy: -1253.986 where: short stacking energy: -510.056 Base-Backbone interact. energy: -0.350 local terms energy: -480.819002 where: bonds (distance) C4'-P energy: -83.398 bonds (distance) P-C4' energy: -94.787 flat angles C4'-P-C4' energy: -103.818 flat angles P-C4'-P energy: -76.636 tors. eta vs tors. theta energy: -122.179 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1704.816198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.816198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.152465 (E_RNA) where: Base-Base interactions energy: -1251.239 where: short stacking energy: -524.192 Base-Backbone interact. energy: 4.839 local terms energy: -465.751842 where: bonds (distance) C4'-P energy: -80.209 bonds (distance) P-C4' energy: -95.360 flat angles C4'-P-C4' energy: -110.893 flat angles P-C4'-P energy: -58.958 tors. eta vs tors. theta energy: -120.332 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1582.537253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.537253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.368188 (E_RNA) where: Base-Base interactions energy: -1156.015 where: short stacking energy: -465.507 Base-Backbone interact. energy: -3.775 local terms energy: -431.577402 where: bonds (distance) C4'-P energy: -78.432 bonds (distance) P-C4' energy: -82.527 flat angles C4'-P-C4' energy: -101.841 flat angles P-C4'-P energy: -62.730 tors. eta vs tors. theta energy: -106.048 Dist. restrs. and SS energy: 8.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1524.840476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.840476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.563660 (E_RNA) where: Base-Base interactions energy: -1105.152 where: short stacking energy: -452.893 Base-Backbone interact. energy: -3.458 local terms energy: -424.953499 where: bonds (distance) C4'-P energy: -68.560 bonds (distance) P-C4' energy: -95.910 flat angles C4'-P-C4' energy: -101.543 flat angles P-C4'-P energy: -50.155 tors. eta vs tors. theta energy: -108.786 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2269.360924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.360924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.522405 (E_RNA) where: Base-Base interactions energy: -1620.540 where: short stacking energy: -683.105 Base-Backbone interact. energy: -4.121 local terms energy: -648.861331 where: bonds (distance) C4'-P energy: -109.571 bonds (distance) P-C4' energy: -119.057 flat angles C4'-P-C4' energy: -131.787 flat angles P-C4'-P energy: -88.528 tors. eta vs tors. theta energy: -199.918 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: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2165.296800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.296800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.444328 (E_RNA) where: Base-Base interactions energy: -1548.927 where: short stacking energy: -665.788 Base-Backbone interact. energy: -5.064 local terms energy: -619.453173 where: bonds (distance) C4'-P energy: -109.545 bonds (distance) P-C4' energy: -119.186 flat angles C4'-P-C4' energy: -128.835 flat angles P-C4'-P energy: -84.019 tors. eta vs tors. theta energy: -177.869 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2088.199149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.199149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.763769 (E_RNA) where: Base-Base interactions energy: -1489.944 where: short stacking energy: -618.900 Base-Backbone interact. energy: -1.612 local terms energy: -602.207482 where: bonds (distance) C4'-P energy: -109.734 bonds (distance) P-C4' energy: -115.921 flat angles C4'-P-C4' energy: -116.431 flat angles P-C4'-P energy: -81.109 tors. eta vs tors. theta energy: -179.012 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: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2025.931954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.931954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.456823 (E_RNA) where: Base-Base interactions energy: -1484.810 where: short stacking energy: -587.551 Base-Backbone interact. energy: -1.594 local terms energy: -541.052290 where: bonds (distance) C4'-P energy: -101.841 bonds (distance) P-C4' energy: -89.014 flat angles C4'-P-C4' energy: -126.330 flat angles P-C4'-P energy: -67.424 tors. eta vs tors. theta energy: -156.443 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1987.310063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.310063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.434857 (E_RNA) where: Base-Base interactions energy: -1428.386 where: short stacking energy: -596.634 Base-Backbone interact. energy: -3.744 local terms energy: -560.305552 where: bonds (distance) C4'-P energy: -100.166 bonds (distance) P-C4' energy: -99.492 flat angles C4'-P-C4' energy: -114.998 flat angles P-C4'-P energy: -83.718 tors. eta vs tors. theta energy: -161.932 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1856.123659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.123659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.538615 (E_RNA) where: Base-Base interactions energy: -1339.770 where: short stacking energy: -581.826 Base-Backbone interact. energy: -2.007 local terms energy: -525.762138 where: bonds (distance) C4'-P energy: -96.577 bonds (distance) P-C4' energy: -98.773 flat angles C4'-P-C4' energy: -120.105 flat angles P-C4'-P energy: -60.296 tors. eta vs tors. theta energy: -150.012 Dist. restrs. and SS energy: 11.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1758.237506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.237506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.710913 (E_RNA) where: Base-Base interactions energy: -1251.795 where: short stacking energy: -510.347 Base-Backbone interact. energy: -3.357 local terms energy: -506.558733 where: bonds (distance) C4'-P energy: -83.411 bonds (distance) P-C4' energy: -91.438 flat angles C4'-P-C4' energy: -125.565 flat angles P-C4'-P energy: -69.420 tors. eta vs tors. theta energy: -136.725 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1726.718527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.718527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.584781 (E_RNA) where: Base-Base interactions energy: -1222.407 where: short stacking energy: -484.024 Base-Backbone interact. energy: -1.302 local terms energy: -513.876466 where: bonds (distance) C4'-P energy: -94.475 bonds (distance) P-C4' energy: -96.472 flat angles C4'-P-C4' energy: -118.221 flat angles P-C4'-P energy: -74.345 tors. eta vs tors. theta energy: -130.363 Dist. restrs. and SS energy: 10.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1552.244040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.244040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.873653 (E_RNA) where: Base-Base interactions energy: -1105.361 where: short stacking energy: -456.536 Base-Backbone interact. energy: -3.032 local terms energy: -455.480983 where: bonds (distance) C4'-P energy: -91.979 bonds (distance) P-C4' energy: -86.871 flat angles C4'-P-C4' energy: -100.429 flat angles P-C4'-P energy: -67.687 tors. eta vs tors. theta energy: -108.515 Dist. restrs. and SS energy: 11.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1534.482457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.482457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.748002 (E_RNA) where: Base-Base interactions energy: -1107.501 where: short stacking energy: -456.520 Base-Backbone interact. energy: -2.105 local terms energy: -428.141955 where: bonds (distance) C4'-P energy: -71.960 bonds (distance) P-C4' energy: -87.518 flat angles C4'-P-C4' energy: -88.383 flat angles P-C4'-P energy: -69.830 tors. eta vs tors. theta energy: -110.451 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: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2271.002107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.002107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.648456 (E_RNA) where: Base-Base interactions energy: -1642.681 where: short stacking energy: -687.924 Base-Backbone interact. energy: -2.157 local terms energy: -631.809634 where: bonds (distance) C4'-P energy: -100.009 bonds (distance) P-C4' energy: -112.334 flat angles C4'-P-C4' energy: -136.880 flat angles P-C4'-P energy: -91.412 tors. eta vs tors. theta energy: -191.174 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: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2150.958378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.958378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.199984 (E_RNA) where: Base-Base interactions energy: -1526.459 where: short stacking energy: -638.843 Base-Backbone interact. energy: 0.167 local terms energy: -635.908541 where: bonds (distance) C4'-P energy: -117.646 bonds (distance) P-C4' energy: -108.575 flat angles C4'-P-C4' energy: -140.156 flat angles P-C4'-P energy: -93.716 tors. eta vs tors. theta energy: -175.817 Dist. restrs. and SS energy: 11.242 (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: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2094.875224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.875224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.224324 (E_RNA) where: Base-Base interactions energy: -1511.970 where: short stacking energy: -646.182 Base-Backbone interact. energy: -0.954 local terms energy: -586.300244 where: bonds (distance) C4'-P energy: -97.778 bonds (distance) P-C4' energy: -110.360 flat angles C4'-P-C4' energy: -126.060 flat angles P-C4'-P energy: -79.277 tors. eta vs tors. theta energy: -172.825 Dist. restrs. and SS energy: 4.349 (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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2031.503055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.503055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.357936 (E_RNA) where: Base-Base interactions energy: -1446.881 where: short stacking energy: -588.172 Base-Backbone interact. energy: -0.909 local terms energy: -587.568159 where: bonds (distance) C4'-P energy: -97.544 bonds (distance) P-C4' energy: -105.800 flat angles C4'-P-C4' energy: -120.985 flat angles P-C4'-P energy: -83.371 tors. eta vs tors. theta energy: -179.868 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1974.817018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.817018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.559328 (E_RNA) where: Base-Base interactions energy: -1433.939 where: short stacking energy: -597.850 Base-Backbone interact. energy: -1.911 local terms energy: -541.709700 where: bonds (distance) C4'-P energy: -93.502 bonds (distance) P-C4' energy: -93.941 flat angles C4'-P-C4' energy: -114.257 flat angles P-C4'-P energy: -81.250 tors. eta vs tors. theta energy: -158.760 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: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1865.884798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.884798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.774749 (E_RNA) where: Base-Base interactions energy: -1357.090 where: short stacking energy: -577.629 Base-Backbone interact. energy: 0.251 local terms energy: -519.935012 where: bonds (distance) C4'-P energy: -81.036 bonds (distance) P-C4' energy: -99.199 flat angles C4'-P-C4' energy: -109.376 flat angles P-C4'-P energy: -85.668 tors. eta vs tors. theta energy: -144.656 Dist. restrs. and SS energy: 10.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1758.626091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.626091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.415233 (E_RNA) where: Base-Base interactions energy: -1276.125 where: short stacking energy: -523.733 Base-Backbone interact. energy: -3.946 local terms energy: -484.345114 where: bonds (distance) C4'-P energy: -93.614 bonds (distance) P-C4' energy: -88.895 flat angles C4'-P-C4' energy: -106.675 flat angles P-C4'-P energy: -70.025 tors. eta vs tors. theta energy: -125.136 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1688.270669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.270669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.098744 (E_RNA) where: Base-Base interactions energy: -1197.625 where: short stacking energy: -506.709 Base-Backbone interact. energy: -3.760 local terms energy: -496.713408 where: bonds (distance) C4'-P energy: -91.079 bonds (distance) P-C4' energy: -101.989 flat angles C4'-P-C4' energy: -103.409 flat angles P-C4'-P energy: -64.798 tors. eta vs tors. theta energy: -135.438 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1543.773059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.773059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.784168 (E_RNA) where: Base-Base interactions energy: -1108.724 where: short stacking energy: -441.498 Base-Backbone interact. energy: -1.701 local terms energy: -443.359113 where: bonds (distance) C4'-P energy: -74.177 bonds (distance) P-C4' energy: -96.017 flat angles C4'-P-C4' energy: -108.160 flat angles P-C4'-P energy: -60.127 tors. eta vs tors. theta energy: -104.877 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1492.584829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.584829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.292043 (E_RNA) where: Base-Base interactions energy: -1085.001 where: short stacking energy: -448.084 Base-Backbone interact. energy: 1.758 local terms energy: -417.048979 where: bonds (distance) C4'-P energy: -74.159 bonds (distance) P-C4' energy: -87.108 flat angles C4'-P-C4' energy: -96.253 flat angles P-C4'-P energy: -58.157 tors. eta vs tors. theta energy: -101.372 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2233.396319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.396319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.630028 (E_RNA) where: Base-Base interactions energy: -1625.129 where: short stacking energy: -668.018 Base-Backbone interact. energy: -0.474 local terms energy: -614.026658 where: bonds (distance) C4'-P energy: -114.137 bonds (distance) P-C4' energy: -102.237 flat angles C4'-P-C4' energy: -125.680 flat angles P-C4'-P energy: -80.753 tors. eta vs tors. theta energy: -191.219 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2137.759754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.759754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.663778 (E_RNA) where: Base-Base interactions energy: -1547.593 where: short stacking energy: -645.078 Base-Backbone interact. energy: -1.173 local terms energy: -596.897938 where: bonds (distance) C4'-P energy: -99.870 bonds (distance) P-C4' energy: -109.595 flat angles C4'-P-C4' energy: -127.058 flat angles P-C4'-P energy: -92.990 tors. eta vs tors. theta energy: -167.384 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: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2097.463328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.463328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.615909 (E_RNA) where: Base-Base interactions energy: -1515.910 where: short stacking energy: -643.425 Base-Backbone interact. energy: -1.672 local terms energy: -584.034155 where: bonds (distance) C4'-P energy: -104.074 bonds (distance) P-C4' energy: -105.562 flat angles C4'-P-C4' energy: -123.702 flat angles P-C4'-P energy: -81.389 tors. eta vs tors. theta energy: -169.307 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2038.479296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.479296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.447657 (E_RNA) where: Base-Base interactions energy: -1468.413 where: short stacking energy: -617.435 Base-Backbone interact. energy: -1.487 local terms energy: -573.547032 where: bonds (distance) C4'-P energy: -105.236 bonds (distance) P-C4' energy: -99.363 flat angles C4'-P-C4' energy: -123.390 flat angles P-C4'-P energy: -77.389 tors. eta vs tors. theta energy: -168.169 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1984.451153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.451153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.021091 (E_RNA) where: Base-Base interactions energy: -1406.518 where: short stacking energy: -576.635 Base-Backbone interact. energy: 0.200 local terms energy: -580.703149 where: bonds (distance) C4'-P energy: -102.335 bonds (distance) P-C4' energy: -113.679 flat angles C4'-P-C4' energy: -129.497 flat angles P-C4'-P energy: -83.276 tors. eta vs tors. theta energy: -151.916 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: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1839.360100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.360100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.842596 (E_RNA) where: Base-Base interactions energy: -1310.725 where: short stacking energy: -561.284 Base-Backbone interact. energy: 2.573 local terms energy: -544.690932 where: bonds (distance) C4'-P energy: -100.321 bonds (distance) P-C4' energy: -103.481 flat angles C4'-P-C4' energy: -120.100 flat angles P-C4'-P energy: -71.163 tors. eta vs tors. theta energy: -149.626 Dist. restrs. and SS energy: 13.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1809.593085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.593085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.282696 (E_RNA) where: Base-Base interactions energy: -1285.016 where: short stacking energy: -520.297 Base-Backbone interact. energy: -1.159 local terms energy: -526.107041 where: bonds (distance) C4'-P energy: -106.491 bonds (distance) P-C4' energy: -97.819 flat angles C4'-P-C4' energy: -120.028 flat angles P-C4'-P energy: -75.231 tors. eta vs tors. theta energy: -126.537 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1719.529469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.529469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.759345 (E_RNA) where: Base-Base interactions energy: -1213.083 where: short stacking energy: -522.901 Base-Backbone interact. energy: 0.461 local terms energy: -511.137033 where: bonds (distance) C4'-P energy: -77.446 bonds (distance) P-C4' energy: -93.982 flat angles C4'-P-C4' energy: -115.598 flat angles P-C4'-P energy: -89.705 tors. eta vs tors. theta energy: -134.406 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1567.635883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.635883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.269115 (E_RNA) where: Base-Base interactions energy: -1109.412 where: short stacking energy: -469.796 Base-Backbone interact. energy: -1.721 local terms energy: -464.136478 where: bonds (distance) C4'-P energy: -94.820 bonds (distance) P-C4' energy: -103.314 flat angles C4'-P-C4' energy: -98.572 flat angles P-C4'-P energy: -64.206 tors. eta vs tors. theta energy: -103.224 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1557.086467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.086467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.245165 (E_RNA) where: Base-Base interactions energy: -1114.023 where: short stacking energy: -460.901 Base-Backbone interact. energy: -1.101 local terms energy: -446.120932 where: bonds (distance) C4'-P energy: -94.146 bonds (distance) P-C4' energy: -80.013 flat angles C4'-P-C4' energy: -102.698 flat angles P-C4'-P energy: -65.243 tors. eta vs tors. theta energy: -104.021 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2241.611139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.611139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.967998 (E_RNA) where: Base-Base interactions energy: -1618.551 where: short stacking energy: -675.425 Base-Backbone interact. energy: -0.345 local terms energy: -626.071784 where: bonds (distance) C4'-P energy: -108.731 bonds (distance) P-C4' energy: -115.694 flat angles C4'-P-C4' energy: -134.250 flat angles P-C4'-P energy: -81.536 tors. eta vs tors. theta energy: -185.861 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: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2121.389103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.389103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.892826 (E_RNA) where: Base-Base interactions energy: -1537.209 where: short stacking energy: -647.679 Base-Backbone interact. energy: -2.544 local terms energy: -589.139940 where: bonds (distance) C4'-P energy: -104.500 bonds (distance) P-C4' energy: -113.495 flat angles C4'-P-C4' energy: -123.089 flat angles P-C4'-P energy: -74.445 tors. eta vs tors. theta energy: -173.610 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2099.404725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.404725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.883269 (E_RNA) where: Base-Base interactions energy: -1525.984 where: short stacking energy: -643.080 Base-Backbone interact. energy: -2.988 local terms energy: -573.911001 where: bonds (distance) C4'-P energy: -106.987 bonds (distance) P-C4' energy: -95.366 flat angles C4'-P-C4' energy: -118.717 flat angles P-C4'-P energy: -82.446 tors. eta vs tors. theta energy: -170.395 Dist. restrs. and SS energy: 3.479 (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: 473 Temperature: 1.050000 Total energy: -2045.985186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.985186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.000412 (E_RNA) where: Base-Base interactions energy: -1478.767 where: short stacking energy: -598.733 Base-Backbone interact. energy: -0.430 local terms energy: -568.803774 where: bonds (distance) C4'-P energy: -100.314 bonds (distance) P-C4' energy: -118.901 flat angles C4'-P-C4' energy: -107.166 flat angles P-C4'-P energy: -80.158 tors. eta vs tors. theta energy: -162.265 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2022.569403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.569403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.640011 (E_RNA) where: Base-Base interactions energy: -1446.796 where: short stacking energy: -596.602 Base-Backbone interact. energy: -2.356 local terms energy: -576.488563 where: bonds (distance) C4'-P energy: -103.130 bonds (distance) P-C4' energy: -111.146 flat angles C4'-P-C4' energy: -122.856 flat angles P-C4'-P energy: -73.143 tors. eta vs tors. theta energy: -166.213 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1863.127804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.127804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.714242 (E_RNA) where: Base-Base interactions energy: -1341.222 where: short stacking energy: -563.105 Base-Backbone interact. energy: 0.112 local terms energy: -531.604069 where: bonds (distance) C4'-P energy: -82.165 bonds (distance) P-C4' energy: -105.910 flat angles C4'-P-C4' energy: -120.969 flat angles P-C4'-P energy: -80.664 tors. eta vs tors. theta energy: -141.896 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1797.355486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.355486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.248019 (E_RNA) where: Base-Base interactions energy: -1307.105 where: short stacking energy: -537.739 Base-Backbone interact. energy: 0.978 local terms energy: -498.120316 where: bonds (distance) C4'-P energy: -92.447 bonds (distance) P-C4' energy: -82.554 flat angles C4'-P-C4' energy: -107.846 flat angles P-C4'-P energy: -78.339 tors. eta vs tors. theta energy: -136.935 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1744.836735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.836735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.697000 (E_RNA) where: Base-Base interactions energy: -1231.255 where: short stacking energy: -518.813 Base-Backbone interact. energy: 1.372 local terms energy: -520.814227 where: bonds (distance) C4'-P energy: -110.946 bonds (distance) P-C4' energy: -98.922 flat angles C4'-P-C4' energy: -104.412 flat angles P-C4'-P energy: -72.965 tors. eta vs tors. theta energy: -133.570 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1545.097161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.097161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.224187 (E_RNA) where: Base-Base interactions energy: -1116.631 where: short stacking energy: -468.661 Base-Backbone interact. energy: 0.803 local terms energy: -439.396958 where: bonds (distance) C4'-P energy: -83.960 bonds (distance) P-C4' energy: -92.417 flat angles C4'-P-C4' energy: -94.004 flat angles P-C4'-P energy: -63.732 tors. eta vs tors. theta energy: -105.284 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1511.823811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.823811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.426680 (E_RNA) where: Base-Base interactions energy: -1073.786 where: short stacking energy: -443.114 Base-Backbone interact. energy: 3.186 local terms energy: -447.826635 where: bonds (distance) C4'-P energy: -62.710 bonds (distance) P-C4' energy: -100.646 flat angles C4'-P-C4' energy: -101.714 flat angles P-C4'-P energy: -72.907 tors. eta vs tors. theta energy: -109.850 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: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2227.613218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.613218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.633268 (E_RNA) where: Base-Base interactions energy: -1610.906 where: short stacking energy: -672.836 Base-Backbone interact. energy: -1.193 local terms energy: -618.533825 where: bonds (distance) C4'-P energy: -98.912 bonds (distance) P-C4' energy: -109.288 flat angles C4'-P-C4' energy: -131.060 flat angles P-C4'-P energy: -94.074 tors. eta vs tors. theta energy: -185.201 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2133.941754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.941754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.228558 (E_RNA) where: Base-Base interactions energy: -1525.941 where: short stacking energy: -636.043 Base-Backbone interact. energy: -1.150 local terms energy: -615.137369 where: bonds (distance) C4'-P energy: -115.888 bonds (distance) P-C4' energy: -115.584 flat angles C4'-P-C4' energy: -138.043 flat angles P-C4'-P energy: -83.947 tors. eta vs tors. theta energy: -161.675 Dist. restrs. and SS energy: 8.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2069.778592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.778592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.083273 (E_RNA) where: Base-Base interactions energy: -1497.878 where: short stacking energy: -620.968 Base-Backbone interact. energy: -2.117 local terms energy: -571.088875 where: bonds (distance) C4'-P energy: -109.345 bonds (distance) P-C4' energy: -84.356 flat angles C4'-P-C4' energy: -128.929 flat angles P-C4'-P energy: -91.525 tors. eta vs tors. theta energy: -156.934 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2043.900151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.900151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.494425 (E_RNA) where: Base-Base interactions energy: -1478.757 where: short stacking energy: -627.702 Base-Backbone interact. energy: -2.527 local terms energy: -570.210498 where: bonds (distance) C4'-P energy: -94.032 bonds (distance) P-C4' energy: -86.067 flat angles C4'-P-C4' energy: -122.363 flat angles P-C4'-P energy: -97.281 tors. eta vs tors. theta energy: -170.467 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: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1958.597228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.597228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.586800 (E_RNA) where: Base-Base interactions energy: -1399.740 where: short stacking energy: -575.259 Base-Backbone interact. energy: -3.439 local terms energy: -561.408152 where: bonds (distance) C4'-P energy: -91.941 bonds (distance) P-C4' energy: -103.811 flat angles C4'-P-C4' energy: -118.569 flat angles P-C4'-P energy: -83.982 tors. eta vs tors. theta energy: -163.105 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1840.243871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.243871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.188173 (E_RNA) where: Base-Base interactions energy: -1332.335 where: short stacking energy: -566.417 Base-Backbone interact. energy: -4.005 local terms energy: -512.847968 where: bonds (distance) C4'-P energy: -89.650 bonds (distance) P-C4' energy: -96.077 flat angles C4'-P-C4' energy: -112.032 flat angles P-C4'-P energy: -67.494 tors. eta vs tors. theta energy: -147.594 Dist. restrs. and SS energy: 8.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1848.619374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.619374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.302354 (E_RNA) where: Base-Base interactions energy: -1373.215 where: short stacking energy: -569.997 Base-Backbone interact. energy: 1.801 local terms energy: -480.888293 where: bonds (distance) C4'-P energy: -90.832 bonds (distance) P-C4' energy: -82.234 flat angles C4'-P-C4' energy: -106.626 flat angles P-C4'-P energy: -62.960 tors. eta vs tors. theta energy: -138.236 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1723.643457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.643457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.457828 (E_RNA) where: Base-Base interactions energy: -1200.203 where: short stacking energy: -506.060 Base-Backbone interact. energy: -2.966 local terms energy: -527.288444 where: bonds (distance) C4'-P energy: -110.167 bonds (distance) P-C4' energy: -88.654 flat angles C4'-P-C4' energy: -117.279 flat angles P-C4'-P energy: -81.857 tors. eta vs tors. theta energy: -129.331 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1616.860956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.860956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.240856 (E_RNA) where: Base-Base interactions energy: -1172.421 where: short stacking energy: -481.602 Base-Backbone interact. energy: -1.090 local terms energy: -454.729902 where: bonds (distance) C4'-P energy: -81.111 bonds (distance) P-C4' energy: -83.842 flat angles C4'-P-C4' energy: -110.402 flat angles P-C4'-P energy: -57.553 tors. eta vs tors. theta energy: -121.822 Dist. restrs. and SS energy: 11.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1549.901588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.901588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.745886 (E_RNA) where: Base-Base interactions energy: -1117.689 where: short stacking energy: -464.189 Base-Backbone interact. energy: -0.677 local terms energy: -441.379966 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -85.634 flat angles C4'-P-C4' energy: -112.006 flat angles P-C4'-P energy: -60.458 tors. eta vs tors. theta energy: -108.803 Dist. restrs. and SS energy: 9.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2215.148825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.148825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.898044 (E_RNA) where: Base-Base interactions energy: -1595.852 where: short stacking energy: -671.218 Base-Backbone interact. energy: -2.085 local terms energy: -619.961488 where: bonds (distance) C4'-P energy: -97.435 bonds (distance) P-C4' energy: -127.566 flat angles C4'-P-C4' energy: -125.524 flat angles P-C4'-P energy: -85.243 tors. eta vs tors. theta energy: -184.194 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2144.063228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.063228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.330610 (E_RNA) where: Base-Base interactions energy: -1538.731 where: short stacking energy: -624.965 Base-Backbone interact. energy: -2.510 local terms energy: -611.090003 where: bonds (distance) C4'-P energy: -107.653 bonds (distance) P-C4' energy: -117.581 flat angles C4'-P-C4' energy: -129.024 flat angles P-C4'-P energy: -86.900 tors. eta vs tors. theta energy: -169.932 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: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2047.000549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.000549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.931958 (E_RNA) where: Base-Base interactions energy: -1470.814 where: short stacking energy: -597.712 Base-Backbone interact. energy: 0.086 local terms energy: -578.203282 where: bonds (distance) C4'-P energy: -116.767 bonds (distance) P-C4' energy: -104.813 flat angles C4'-P-C4' energy: -119.090 flat angles P-C4'-P energy: -80.040 tors. eta vs tors. theta energy: -157.493 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2029.262968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.262968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.695420 (E_RNA) where: Base-Base interactions energy: -1475.911 where: short stacking energy: -624.254 Base-Backbone interact. energy: -2.101 local terms energy: -558.683592 where: bonds (distance) C4'-P energy: -94.605 bonds (distance) P-C4' energy: -91.375 flat angles C4'-P-C4' energy: -119.161 flat angles P-C4'-P energy: -83.622 tors. eta vs tors. theta energy: -169.921 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1955.141081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.141081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.627994 (E_RNA) where: Base-Base interactions energy: -1421.526 where: short stacking energy: -580.603 Base-Backbone interact. energy: -2.624 local terms energy: -534.478558 where: bonds (distance) C4'-P energy: -88.211 bonds (distance) P-C4' energy: -84.736 flat angles C4'-P-C4' energy: -119.519 flat angles P-C4'-P energy: -85.510 tors. eta vs tors. theta energy: -156.503 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1844.431357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.431357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.077616 (E_RNA) where: Base-Base interactions energy: -1316.037 where: short stacking energy: -562.462 Base-Backbone interact. energy: -0.270 local terms energy: -538.770917 where: bonds (distance) C4'-P energy: -88.369 bonds (distance) P-C4' energy: -119.506 flat angles C4'-P-C4' energy: -118.347 flat angles P-C4'-P energy: -63.077 tors. eta vs tors. theta energy: -149.472 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1747.006295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.006295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.770206 (E_RNA) where: Base-Base interactions energy: -1247.198 where: short stacking energy: -491.611 Base-Backbone interact. energy: -3.546 local terms energy: -502.025276 where: bonds (distance) C4'-P energy: -89.973 bonds (distance) P-C4' energy: -85.105 flat angles C4'-P-C4' energy: -120.585 flat angles P-C4'-P energy: -80.005 tors. eta vs tors. theta energy: -126.357 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1717.885653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.885653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.349407 (E_RNA) where: Base-Base interactions energy: -1219.769 where: short stacking energy: -489.034 Base-Backbone interact. energy: 1.074 local terms energy: -505.654511 where: bonds (distance) C4'-P energy: -116.704 bonds (distance) P-C4' energy: -92.062 flat angles C4'-P-C4' energy: -100.548 flat angles P-C4'-P energy: -74.801 tors. eta vs tors. theta energy: -121.539 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1608.486917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.486917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.686086 (E_RNA) where: Base-Base interactions energy: -1155.463 where: short stacking energy: -493.852 Base-Backbone interact. energy: -3.216 local terms energy: -457.006680 where: bonds (distance) C4'-P energy: -71.567 bonds (distance) P-C4' energy: -98.128 flat angles C4'-P-C4' energy: -98.317 flat angles P-C4'-P energy: -63.023 tors. eta vs tors. theta energy: -125.972 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1486.644768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.644768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.934277 (E_RNA) where: Base-Base interactions energy: -1088.041 where: short stacking energy: -440.091 Base-Backbone interact. energy: -2.607 local terms energy: -401.285731 where: bonds (distance) C4'-P energy: -78.432 bonds (distance) P-C4' energy: -81.680 flat angles C4'-P-C4' energy: -91.783 flat angles P-C4'-P energy: -49.948 tors. eta vs tors. theta energy: -99.443 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2193.941701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.941701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.828385 (E_RNA) where: Base-Base interactions energy: -1564.105 where: short stacking energy: -641.181 Base-Backbone interact. energy: 0.359 local terms energy: -634.081980 where: bonds (distance) C4'-P energy: -123.394 bonds (distance) P-C4' energy: -103.903 flat angles C4'-P-C4' energy: -133.683 flat angles P-C4'-P energy: -95.221 tors. eta vs tors. theta energy: -177.881 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2141.493892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.493892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.110486 (E_RNA) where: Base-Base interactions energy: -1566.519 where: short stacking energy: -660.744 Base-Backbone interact. energy: -1.330 local terms energy: -582.260810 where: bonds (distance) C4'-P energy: -85.613 bonds (distance) P-C4' energy: -113.179 flat angles C4'-P-C4' energy: -123.340 flat angles P-C4'-P energy: -81.659 tors. eta vs tors. theta energy: -178.470 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2049.789512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.789512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.134432 (E_RNA) where: Base-Base interactions energy: -1485.707 where: short stacking energy: -618.206 Base-Backbone interact. energy: -1.573 local terms energy: -564.854340 where: bonds (distance) C4'-P energy: -102.135 bonds (distance) P-C4' energy: -102.210 flat angles C4'-P-C4' energy: -122.925 flat angles P-C4'-P energy: -78.127 tors. eta vs tors. theta energy: -159.457 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2002.854383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.854383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.024045 (E_RNA) where: Base-Base interactions energy: -1432.000 where: short stacking energy: -608.817 Base-Backbone interact. energy: -1.319 local terms energy: -574.704696 where: bonds (distance) C4'-P energy: -100.879 bonds (distance) P-C4' energy: -106.094 flat angles C4'-P-C4' energy: -118.460 flat angles P-C4'-P energy: -81.612 tors. eta vs tors. theta energy: -167.659 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1972.491385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.491385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.376281 (E_RNA) where: Base-Base interactions energy: -1434.977 where: short stacking energy: -591.012 Base-Backbone interact. energy: -3.552 local terms energy: -537.847895 where: bonds (distance) C4'-P energy: -91.212 bonds (distance) P-C4' energy: -93.125 flat angles C4'-P-C4' energy: -119.139 flat angles P-C4'-P energy: -77.169 tors. eta vs tors. theta energy: -157.203 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1857.324551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.324551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.728740 (E_RNA) where: Base-Base interactions energy: -1325.919 where: short stacking energy: -586.200 Base-Backbone interact. energy: 1.601 local terms energy: -545.411285 where: bonds (distance) C4'-P energy: -84.997 bonds (distance) P-C4' energy: -112.570 flat angles C4'-P-C4' energy: -123.382 flat angles P-C4'-P energy: -69.176 tors. eta vs tors. theta energy: -155.287 Dist. restrs. and SS energy: 12.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1786.415586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.415586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.355187 (E_RNA) where: Base-Base interactions energy: -1263.894 where: short stacking energy: -514.924 Base-Backbone interact. energy: -3.985 local terms energy: -521.476219 where: bonds (distance) C4'-P energy: -96.500 bonds (distance) P-C4' energy: -107.436 flat angles C4'-P-C4' energy: -114.215 flat angles P-C4'-P energy: -84.121 tors. eta vs tors. theta energy: -119.205 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1678.481326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.481326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.329775 (E_RNA) where: Base-Base interactions energy: -1204.313 where: short stacking energy: -491.391 Base-Backbone interact. energy: -4.498 local terms energy: -475.518187 where: bonds (distance) C4'-P energy: -85.122 bonds (distance) P-C4' energy: -81.563 flat angles C4'-P-C4' energy: -108.559 flat angles P-C4'-P energy: -74.473 tors. eta vs tors. theta energy: -125.800 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1632.467386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.467386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.574442 (E_RNA) where: Base-Base interactions energy: -1221.550 where: short stacking energy: -493.005 Base-Backbone interact. energy: 3.839 local terms energy: -422.863228 where: bonds (distance) C4'-P energy: -78.704 bonds (distance) P-C4' energy: -74.320 flat angles C4'-P-C4' energy: -106.039 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -120.449 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: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1544.404873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.404873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.485819 (E_RNA) where: Base-Base interactions energy: -1070.937 where: short stacking energy: -464.625 Base-Backbone interact. energy: -0.440 local terms energy: -478.108584 where: bonds (distance) C4'-P energy: -96.141 bonds (distance) P-C4' energy: -100.237 flat angles C4'-P-C4' energy: -104.020 flat angles P-C4'-P energy: -55.559 tors. eta vs tors. theta energy: -122.151 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2216.600459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.600459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.197505 (E_RNA) where: Base-Base interactions energy: -1591.352 where: short stacking energy: -667.741 Base-Backbone interact. energy: -1.470 local terms energy: -627.375738 where: bonds (distance) C4'-P energy: -99.776 bonds (distance) P-C4' energy: -121.098 flat angles C4'-P-C4' energy: -128.580 flat angles P-C4'-P energy: -92.928 tors. eta vs tors. theta energy: -184.994 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2158.404991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.404991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.283587 (E_RNA) where: Base-Base interactions energy: -1573.104 where: short stacking energy: -647.220 Base-Backbone interact. energy: -4.953 local terms energy: -587.226956 where: bonds (distance) C4'-P energy: -89.809 bonds (distance) P-C4' energy: -115.564 flat angles C4'-P-C4' energy: -129.223 flat angles P-C4'-P energy: -88.703 tors. eta vs tors. theta energy: -163.928 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2072.608184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.608184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.906935 (E_RNA) where: Base-Base interactions energy: -1493.378 where: short stacking energy: -618.991 Base-Backbone interact. energy: -0.757 local terms energy: -580.771335 where: bonds (distance) C4'-P energy: -116.181 bonds (distance) P-C4' energy: -103.196 flat angles C4'-P-C4' energy: -120.924 flat angles P-C4'-P energy: -76.869 tors. eta vs tors. theta energy: -163.601 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: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2030.887171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.887171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.944277 (E_RNA) where: Base-Base interactions energy: -1446.225 where: short stacking energy: -628.465 Base-Backbone interact. energy: -3.217 local terms energy: -587.502027 where: bonds (distance) C4'-P energy: -100.611 bonds (distance) P-C4' energy: -99.767 flat angles C4'-P-C4' energy: -117.722 flat angles P-C4'-P energy: -88.038 tors. eta vs tors. theta energy: -181.363 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1931.241860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.241860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.249314 (E_RNA) where: Base-Base interactions energy: -1372.018 where: short stacking energy: -574.937 Base-Backbone interact. energy: -2.487 local terms energy: -567.745180 where: bonds (distance) C4'-P energy: -91.832 bonds (distance) P-C4' energy: -111.977 flat angles C4'-P-C4' energy: -124.701 flat angles P-C4'-P energy: -88.895 tors. eta vs tors. theta energy: -150.341 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: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1870.774303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.774303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.679992 (E_RNA) where: Base-Base interactions energy: -1322.694 where: short stacking energy: -568.226 Base-Backbone interact. energy: -2.239 local terms energy: -555.747334 where: bonds (distance) C4'-P energy: -102.228 bonds (distance) P-C4' energy: -97.927 flat angles C4'-P-C4' energy: -128.302 flat angles P-C4'-P energy: -74.161 tors. eta vs tors. theta energy: -153.130 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1755.857746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.857746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.861079 (E_RNA) where: Base-Base interactions energy: -1283.805 where: short stacking energy: -513.465 Base-Backbone interact. energy: -1.599 local terms energy: -474.457403 where: bonds (distance) C4'-P energy: -83.247 bonds (distance) P-C4' energy: -100.348 flat angles C4'-P-C4' energy: -112.644 flat angles P-C4'-P energy: -65.892 tors. eta vs tors. theta energy: -112.326 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: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1707.810584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.810584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.154912 (E_RNA) where: Base-Base interactions energy: -1244.967 where: short stacking energy: -523.510 Base-Backbone interact. energy: -1.683 local terms energy: -465.504852 where: bonds (distance) C4'-P energy: -83.315 bonds (distance) P-C4' energy: -89.628 flat angles C4'-P-C4' energy: -111.028 flat angles P-C4'-P energy: -56.051 tors. eta vs tors. theta energy: -125.482 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1632.967959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.967959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.289906 (E_RNA) where: Base-Base interactions energy: -1145.658 where: short stacking energy: -484.813 Base-Backbone interact. energy: -3.374 local terms energy: -497.257905 where: bonds (distance) C4'-P energy: -79.204 bonds (distance) P-C4' energy: -94.288 flat angles C4'-P-C4' energy: -105.199 flat angles P-C4'-P energy: -70.771 tors. eta vs tors. theta energy: -147.796 Dist. restrs. and SS energy: 13.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1519.703929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.703929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.758388 (E_RNA) where: Base-Base interactions energy: -1091.034 where: short stacking energy: -456.098 Base-Backbone interact. energy: -3.049 local terms energy: -431.675696 where: bonds (distance) C4'-P energy: -84.862 bonds (distance) P-C4' energy: -70.712 flat angles C4'-P-C4' energy: -92.208 flat angles P-C4'-P energy: -62.600 tors. eta vs tors. theta energy: -121.294 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2235.665490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.665490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.651257 (E_RNA) where: Base-Base interactions energy: -1604.323 where: short stacking energy: -687.899 Base-Backbone interact. energy: -2.337 local terms energy: -633.990993 where: bonds (distance) C4'-P energy: -122.177 bonds (distance) P-C4' energy: -103.343 flat angles C4'-P-C4' energy: -131.602 flat angles P-C4'-P energy: -92.639 tors. eta vs tors. theta energy: -184.229 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2166.018666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.018666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.837842 (E_RNA) where: Base-Base interactions energy: -1556.341 where: short stacking energy: -639.238 Base-Backbone interact. energy: -3.808 local terms energy: -614.688750 where: bonds (distance) C4'-P energy: -112.788 bonds (distance) P-C4' energy: -103.681 flat angles C4'-P-C4' energy: -145.900 flat angles P-C4'-P energy: -80.720 tors. eta vs tors. theta energy: -171.601 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2079.094022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.094022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.944405 (E_RNA) where: Base-Base interactions energy: -1510.010 where: short stacking energy: -643.666 Base-Backbone interact. energy: -5.584 local terms energy: -572.350782 where: bonds (distance) C4'-P energy: -96.391 bonds (distance) P-C4' energy: -105.629 flat angles C4'-P-C4' energy: -113.205 flat angles P-C4'-P energy: -87.060 tors. eta vs tors. theta energy: -170.066 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2046.452692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.452692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.108155 (E_RNA) where: Base-Base interactions energy: -1479.020 where: short stacking energy: -609.297 Base-Backbone interact. energy: -0.434 local terms energy: -569.654213 where: bonds (distance) C4'-P energy: -89.419 bonds (distance) P-C4' energy: -98.801 flat angles C4'-P-C4' energy: -133.829 flat angles P-C4'-P energy: -81.682 tors. eta vs tors. theta energy: -165.923 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1970.306296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.306296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.705896 (E_RNA) where: Base-Base interactions energy: -1414.877 where: short stacking energy: -591.347 Base-Backbone interact. energy: -0.898 local terms energy: -562.930845 where: bonds (distance) C4'-P energy: -90.247 bonds (distance) P-C4' energy: -101.579 flat angles C4'-P-C4' energy: -118.827 flat angles P-C4'-P energy: -79.262 tors. eta vs tors. theta energy: -173.016 Dist. restrs. and SS energy: 8.400 (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: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1899.245763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.245763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.348111 (E_RNA) where: Base-Base interactions energy: -1367.452 where: short stacking energy: -589.796 Base-Backbone interact. energy: -0.544 local terms energy: -540.352514 where: bonds (distance) C4'-P energy: -98.085 bonds (distance) P-C4' energy: -95.951 flat angles C4'-P-C4' energy: -117.902 flat angles P-C4'-P energy: -63.296 tors. eta vs tors. theta energy: -165.120 Dist. restrs. and SS energy: 9.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1824.550504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.550504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.019440 (E_RNA) where: Base-Base interactions energy: -1305.974 where: short stacking energy: -535.954 Base-Backbone interact. energy: -3.066 local terms energy: -523.978675 where: bonds (distance) C4'-P energy: -85.328 bonds (distance) P-C4' energy: -93.607 flat angles C4'-P-C4' energy: -111.826 flat angles P-C4'-P energy: -91.290 tors. eta vs tors. theta energy: -141.928 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1708.739027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.739027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.274557 (E_RNA) where: Base-Base interactions energy: -1229.079 where: short stacking energy: -507.207 Base-Backbone interact. energy: -1.193 local terms energy: -487.002949 where: bonds (distance) C4'-P energy: -97.602 bonds (distance) P-C4' energy: -100.727 flat angles C4'-P-C4' energy: -96.952 flat angles P-C4'-P energy: -60.967 tors. eta vs tors. theta energy: -130.755 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1615.304504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.304504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.019706 (E_RNA) where: Base-Base interactions energy: -1177.110 where: short stacking energy: -494.581 Base-Backbone interact. energy: -0.509 local terms energy: -449.400912 where: bonds (distance) C4'-P energy: -86.325 bonds (distance) P-C4' energy: -77.036 flat angles C4'-P-C4' energy: -97.860 flat angles P-C4'-P energy: -68.852 tors. eta vs tors. theta energy: -119.328 Dist. restrs. and SS energy: 11.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1525.238209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.238209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.034792 (E_RNA) where: Base-Base interactions energy: -1112.176 where: short stacking energy: -474.989 Base-Backbone interact. energy: 2.132 local terms energy: -418.991651 where: bonds (distance) C4'-P energy: -80.820 bonds (distance) P-C4' energy: -69.129 flat angles C4'-P-C4' energy: -104.195 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -111.935 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: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2252.924811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.924811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.022860 (E_RNA) where: Base-Base interactions energy: -1593.053 where: short stacking energy: -658.738 Base-Backbone interact. energy: -1.998 local terms energy: -662.971999 where: bonds (distance) C4'-P energy: -116.292 bonds (distance) P-C4' energy: -122.035 flat angles C4'-P-C4' energy: -142.715 flat angles P-C4'-P energy: -91.997 tors. eta vs tors. theta energy: -189.933 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2160.717296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.717296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.340053 (E_RNA) where: Base-Base interactions energy: -1550.655 where: short stacking energy: -647.916 Base-Backbone interact. energy: -0.640 local terms energy: -618.044880 where: bonds (distance) C4'-P energy: -109.816 bonds (distance) P-C4' energy: -113.038 flat angles C4'-P-C4' energy: -128.971 flat angles P-C4'-P energy: -88.606 tors. eta vs tors. theta energy: -177.613 Dist. restrs. and SS energy: 8.623 (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: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2070.201208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.201208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.356122 (E_RNA) where: Base-Base interactions energy: -1491.420 where: short stacking energy: -630.401 Base-Backbone interact. energy: -1.996 local terms energy: -583.940404 where: bonds (distance) C4'-P energy: -106.388 bonds (distance) P-C4' energy: -106.188 flat angles C4'-P-C4' energy: -111.895 flat angles P-C4'-P energy: -87.034 tors. eta vs tors. theta energy: -172.436 Dist. restrs. and SS energy: 7.155 (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: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2017.640561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.640561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.927243 (E_RNA) where: Base-Base interactions energy: -1489.306 where: short stacking energy: -607.668 Base-Backbone interact. energy: -1.317 local terms energy: -528.304314 where: bonds (distance) C4'-P energy: -98.982 bonds (distance) P-C4' energy: -98.302 flat angles C4'-P-C4' energy: -111.750 flat angles P-C4'-P energy: -67.864 tors. eta vs tors. theta energy: -151.407 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1937.636172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.636172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.850093 (E_RNA) where: Base-Base interactions energy: -1403.392 where: short stacking energy: -587.149 Base-Backbone interact. energy: -1.851 local terms energy: -536.606688 where: bonds (distance) C4'-P energy: -76.981 bonds (distance) P-C4' energy: -105.297 flat angles C4'-P-C4' energy: -116.710 flat angles P-C4'-P energy: -70.928 tors. eta vs tors. theta energy: -166.690 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1921.039963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.039963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.681231 (E_RNA) where: Base-Base interactions energy: -1379.078 where: short stacking energy: -567.862 Base-Backbone interact. energy: -3.703 local terms energy: -548.899726 where: bonds (distance) C4'-P energy: -80.526 bonds (distance) P-C4' energy: -103.103 flat angles C4'-P-C4' energy: -119.930 flat angles P-C4'-P energy: -83.887 tors. eta vs tors. theta energy: -161.455 Dist. restrs. and SS energy: 10.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1754.372240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.372240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.340830 (E_RNA) where: Base-Base interactions energy: -1246.764 where: short stacking energy: -530.005 Base-Backbone interact. energy: -1.001 local terms energy: -511.575745 where: bonds (distance) C4'-P energy: -101.954 bonds (distance) P-C4' energy: -102.041 flat angles C4'-P-C4' energy: -103.139 flat angles P-C4'-P energy: -70.434 tors. eta vs tors. theta energy: -134.007 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1759.109479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.109479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.411521 (E_RNA) where: Base-Base interactions energy: -1249.855 where: short stacking energy: -533.678 Base-Backbone interact. energy: -0.617 local terms energy: -512.939065 where: bonds (distance) C4'-P energy: -88.479 bonds (distance) P-C4' energy: -94.225 flat angles C4'-P-C4' energy: -109.874 flat angles P-C4'-P energy: -75.762 tors. eta vs tors. theta energy: -144.599 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: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1670.112237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.112237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.518259 (E_RNA) where: Base-Base interactions energy: -1211.867 where: short stacking energy: -490.595 Base-Backbone interact. energy: -1.696 local terms energy: -461.955341 where: bonds (distance) C4'-P energy: -81.638 bonds (distance) P-C4' energy: -80.724 flat angles C4'-P-C4' energy: -103.373 flat angles P-C4'-P energy: -61.133 tors. eta vs tors. theta energy: -135.088 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1523.560042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.560042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.904453 (E_RNA) where: Base-Base interactions energy: -1129.536 where: short stacking energy: -463.329 Base-Backbone interact. energy: 3.367 local terms energy: -410.735126 where: bonds (distance) C4'-P energy: -76.288 bonds (distance) P-C4' energy: -82.770 flat angles C4'-P-C4' energy: -91.943 flat angles P-C4'-P energy: -57.571 tors. eta vs tors. theta energy: -102.164 Dist. restrs. and SS energy: 13.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2227.599347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.599347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.524654 (E_RNA) where: Base-Base interactions energy: -1572.924 where: short stacking energy: -660.461 Base-Backbone interact. energy: -4.185 local terms energy: -654.416405 where: bonds (distance) C4'-P energy: -122.336 bonds (distance) P-C4' energy: -121.977 flat angles C4'-P-C4' energy: -132.087 flat angles P-C4'-P energy: -97.976 tors. eta vs tors. theta energy: -180.039 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2148.378439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.378439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.307136 (E_RNA) where: Base-Base interactions energy: -1559.549 where: short stacking energy: -652.014 Base-Backbone interact. energy: -2.568 local terms energy: -595.190056 where: bonds (distance) C4'-P energy: -109.717 bonds (distance) P-C4' energy: -111.895 flat angles C4'-P-C4' energy: -134.911 flat angles P-C4'-P energy: -71.293 tors. eta vs tors. theta energy: -167.373 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2065.393581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.393581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.369188 (E_RNA) where: Base-Base interactions energy: -1474.056 where: short stacking energy: -610.516 Base-Backbone interact. energy: -0.912 local terms energy: -595.400786 where: bonds (distance) C4'-P energy: -103.492 bonds (distance) P-C4' energy: -106.614 flat angles C4'-P-C4' energy: -116.251 flat angles P-C4'-P energy: -94.715 tors. eta vs tors. theta energy: -174.328 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2024.057520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.057520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.033182 (E_RNA) where: Base-Base interactions energy: -1473.455 where: short stacking energy: -604.166 Base-Backbone interact. energy: 1.059 local terms energy: -557.637286 where: bonds (distance) C4'-P energy: -107.433 bonds (distance) P-C4' energy: -99.242 flat angles C4'-P-C4' energy: -120.239 flat angles P-C4'-P energy: -82.741 tors. eta vs tors. theta energy: -147.983 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: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1982.387466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.387466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.388344 (E_RNA) where: Base-Base interactions energy: -1418.555 where: short stacking energy: -593.226 Base-Backbone interact. energy: -0.784 local terms energy: -568.049304 where: bonds (distance) C4'-P energy: -103.376 bonds (distance) P-C4' energy: -105.552 flat angles C4'-P-C4' energy: -121.427 flat angles P-C4'-P energy: -71.470 tors. eta vs tors. theta energy: -166.224 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1874.553313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.553313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.736884 (E_RNA) where: Base-Base interactions energy: -1345.139 where: short stacking energy: -586.056 Base-Backbone interact. energy: -0.837 local terms energy: -536.760779 where: bonds (distance) C4'-P energy: -91.208 bonds (distance) P-C4' energy: -88.832 flat angles C4'-P-C4' energy: -117.608 flat angles P-C4'-P energy: -71.880 tors. eta vs tors. theta energy: -167.233 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1802.531556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.531556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.178220 (E_RNA) where: Base-Base interactions energy: -1271.994 where: short stacking energy: -518.725 Base-Backbone interact. energy: -1.623 local terms energy: -532.561650 where: bonds (distance) C4'-P energy: -98.494 bonds (distance) P-C4' energy: -111.088 flat angles C4'-P-C4' energy: -117.240 flat angles P-C4'-P energy: -66.700 tors. eta vs tors. theta energy: -139.039 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: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1699.795200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.795200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.244735 (E_RNA) where: Base-Base interactions energy: -1192.566 where: short stacking energy: -506.430 Base-Backbone interact. energy: -2.774 local terms energy: -512.904762 where: bonds (distance) C4'-P energy: -97.894 bonds (distance) P-C4' energy: -94.783 flat angles C4'-P-C4' energy: -116.718 flat angles P-C4'-P energy: -72.631 tors. eta vs tors. theta energy: -130.878 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1685.860675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.860675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.138326 (E_RNA) where: Base-Base interactions energy: -1242.122 where: short stacking energy: -474.690 Base-Backbone interact. energy: 0.219 local terms energy: -448.234472 where: bonds (distance) C4'-P energy: -69.928 bonds (distance) P-C4' energy: -90.912 flat angles C4'-P-C4' energy: -101.349 flat angles P-C4'-P energy: -61.610 tors. eta vs tors. theta energy: -124.434 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1531.193556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.193556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.823675 (E_RNA) where: Base-Base interactions energy: -1126.993 where: short stacking energy: -445.050 Base-Backbone interact. energy: 3.094 local terms energy: -411.924504 where: bonds (distance) C4'-P energy: -73.261 bonds (distance) P-C4' energy: -92.953 flat angles C4'-P-C4' energy: -68.597 flat angles P-C4'-P energy: -68.047 tors. eta vs tors. theta energy: -109.066 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2268.081069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.081069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.257560 (E_RNA) where: Base-Base interactions energy: -1632.480 where: short stacking energy: -689.524 Base-Backbone interact. energy: -0.989 local terms energy: -637.788980 where: bonds (distance) C4'-P energy: -112.580 bonds (distance) P-C4' energy: -118.585 flat angles C4'-P-C4' energy: -136.614 flat angles P-C4'-P energy: -84.191 tors. eta vs tors. theta energy: -185.819 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: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2154.908430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.908430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.661278 (E_RNA) where: Base-Base interactions energy: -1534.549 where: short stacking energy: -636.608 Base-Backbone interact. energy: -2.198 local terms energy: -626.914643 where: bonds (distance) C4'-P energy: -112.188 bonds (distance) P-C4' energy: -112.929 flat angles C4'-P-C4' energy: -137.572 flat angles P-C4'-P energy: -78.678 tors. eta vs tors. theta energy: -185.547 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2051.958014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.958014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.511919 (E_RNA) where: Base-Base interactions energy: -1466.338 where: short stacking energy: -639.275 Base-Backbone interact. energy: -0.319 local terms energy: -588.854461 where: bonds (distance) C4'-P energy: -103.737 bonds (distance) P-C4' energy: -108.765 flat angles C4'-P-C4' energy: -127.510 flat angles P-C4'-P energy: -82.960 tors. eta vs tors. theta energy: -165.883 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2023.445491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.445491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.053771 (E_RNA) where: Base-Base interactions energy: -1477.724 where: short stacking energy: -604.779 Base-Backbone interact. energy: 0.115 local terms energy: -552.444470 where: bonds (distance) C4'-P energy: -107.132 bonds (distance) P-C4' energy: -104.655 flat angles C4'-P-C4' energy: -120.181 flat angles P-C4'-P energy: -69.302 tors. eta vs tors. theta energy: -151.174 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1956.493394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.493394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.066928 (E_RNA) where: Base-Base interactions energy: -1416.303 where: short stacking energy: -584.364 Base-Backbone interact. energy: -1.019 local terms energy: -546.744071 where: bonds (distance) C4'-P energy: -93.777 bonds (distance) P-C4' energy: -100.198 flat angles C4'-P-C4' energy: -117.257 flat angles P-C4'-P energy: -69.731 tors. eta vs tors. theta energy: -165.781 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1878.302771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.302771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.061391 (E_RNA) where: Base-Base interactions energy: -1350.551 where: short stacking energy: -571.711 Base-Backbone interact. energy: -3.471 local terms energy: -533.038996 where: bonds (distance) C4'-P energy: -89.684 bonds (distance) P-C4' energy: -99.052 flat angles C4'-P-C4' energy: -121.037 flat angles P-C4'-P energy: -75.395 tors. eta vs tors. theta energy: -147.871 Dist. restrs. and SS energy: 8.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1767.944640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.944640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.341706 (E_RNA) where: Base-Base interactions energy: -1263.884 where: short stacking energy: -536.964 Base-Backbone interact. energy: 1.629 local terms energy: -516.086583 where: bonds (distance) C4'-P energy: -98.421 bonds (distance) P-C4' energy: -105.934 flat angles C4'-P-C4' energy: -115.958 flat angles P-C4'-P energy: -53.560 tors. eta vs tors. theta energy: -142.213 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1701.253138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.253138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.173895 (E_RNA) where: Base-Base interactions energy: -1232.955 where: short stacking energy: -497.155 Base-Backbone interact. energy: -3.343 local terms energy: -469.876390 where: bonds (distance) C4'-P energy: -82.630 bonds (distance) P-C4' energy: -92.690 flat angles C4'-P-C4' energy: -105.867 flat angles P-C4'-P energy: -67.282 tors. eta vs tors. theta energy: -121.407 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1597.867939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.867939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.156022 (E_RNA) where: Base-Base interactions energy: -1155.798 where: short stacking energy: -488.818 Base-Backbone interact. energy: -1.937 local terms energy: -447.420829 where: bonds (distance) C4'-P energy: -92.430 bonds (distance) P-C4' energy: -91.924 flat angles C4'-P-C4' energy: -89.523 flat angles P-C4'-P energy: -70.470 tors. eta vs tors. theta energy: -103.074 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: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1524.405740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.405740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.203948 (E_RNA) where: Base-Base interactions energy: -1086.717 where: short stacking energy: -451.279 Base-Backbone interact. energy: -3.930 local terms energy: -440.557034 where: bonds (distance) C4'-P energy: -87.751 bonds (distance) P-C4' energy: -81.293 flat angles C4'-P-C4' energy: -111.281 flat angles P-C4'-P energy: -62.952 tors. eta vs tors. theta energy: -97.280 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2294.106423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.106423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.088899 (E_RNA) where: Base-Base interactions energy: -1633.071 where: short stacking energy: -686.385 Base-Backbone interact. energy: -2.591 local terms energy: -661.426904 where: bonds (distance) C4'-P energy: -115.611 bonds (distance) P-C4' energy: -126.076 flat angles C4'-P-C4' energy: -136.050 flat angles P-C4'-P energy: -91.707 tors. eta vs tors. theta energy: -191.982 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2173.706875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.706875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.704916 (E_RNA) where: Base-Base interactions energy: -1549.457 where: short stacking energy: -658.915 Base-Backbone interact. energy: -3.474 local terms energy: -626.773008 where: bonds (distance) C4'-P energy: -112.070 bonds (distance) P-C4' energy: -108.921 flat angles C4'-P-C4' energy: -129.765 flat angles P-C4'-P energy: -94.549 tors. eta vs tors. theta energy: -181.467 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2050.507454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.507454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.008061 (E_RNA) where: Base-Base interactions energy: -1506.301 where: short stacking energy: -615.420 Base-Backbone interact. energy: -5.573 local terms energy: -545.133749 where: bonds (distance) C4'-P energy: -89.040 bonds (distance) P-C4' energy: -105.734 flat angles C4'-P-C4' energy: -116.895 flat angles P-C4'-P energy: -77.780 tors. eta vs tors. theta energy: -155.684 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: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2022.892341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.892341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.749550 (E_RNA) where: Base-Base interactions energy: -1431.904 where: short stacking energy: -609.049 Base-Backbone interact. energy: -1.620 local terms energy: -592.225556 where: bonds (distance) C4'-P energy: -105.252 bonds (distance) P-C4' energy: -119.485 flat angles C4'-P-C4' energy: -121.427 flat angles P-C4'-P energy: -76.226 tors. eta vs tors. theta energy: -169.835 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: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1988.166475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.166475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.361995 (E_RNA) where: Base-Base interactions energy: -1418.638 where: short stacking energy: -606.899 Base-Backbone interact. energy: -1.275 local terms energy: -572.448971 where: bonds (distance) C4'-P energy: -93.147 bonds (distance) P-C4' energy: -113.516 flat angles C4'-P-C4' energy: -111.933 flat angles P-C4'-P energy: -82.658 tors. eta vs tors. theta energy: -171.195 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1918.760994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.760994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.608064 (E_RNA) where: Base-Base interactions energy: -1384.756 where: short stacking energy: -589.558 Base-Backbone interact. energy: -1.327 local terms energy: -541.524330 where: bonds (distance) C4'-P energy: -94.761 bonds (distance) P-C4' energy: -92.802 flat angles C4'-P-C4' energy: -116.144 flat angles P-C4'-P energy: -75.705 tors. eta vs tors. theta energy: -162.113 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1787.766951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.766951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.955687 (E_RNA) where: Base-Base interactions energy: -1284.094 where: short stacking energy: -540.800 Base-Backbone interact. energy: -4.445 local terms energy: -502.417329 where: bonds (distance) C4'-P energy: -83.257 bonds (distance) P-C4' energy: -99.446 flat angles C4'-P-C4' energy: -113.019 flat angles P-C4'-P energy: -66.471 tors. eta vs tors. theta energy: -140.224 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1736.333274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.333274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.282185 (E_RNA) where: Base-Base interactions energy: -1236.233 where: short stacking energy: -520.536 Base-Backbone interact. energy: -2.244 local terms energy: -503.805206 where: bonds (distance) C4'-P energy: -87.386 bonds (distance) P-C4' energy: -99.749 flat angles C4'-P-C4' energy: -101.602 flat angles P-C4'-P energy: -77.452 tors. eta vs tors. theta energy: -137.616 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: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1587.585497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.585497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.847212 (E_RNA) where: Base-Base interactions energy: -1102.954 where: short stacking energy: -454.891 Base-Backbone interact. energy: -0.622 local terms energy: -493.271244 where: bonds (distance) C4'-P energy: -105.285 bonds (distance) P-C4' energy: -102.858 flat angles C4'-P-C4' energy: -100.437 flat angles P-C4'-P energy: -78.021 tors. eta vs tors. theta energy: -106.670 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1580.354740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.354740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.414197 (E_RNA) where: Base-Base interactions energy: -1129.354 where: short stacking energy: -484.886 Base-Backbone interact. energy: -0.562 local terms energy: -460.499143 where: bonds (distance) C4'-P energy: -86.875 bonds (distance) P-C4' energy: -90.578 flat angles C4'-P-C4' energy: -98.916 flat angles P-C4'-P energy: -61.895 tors. eta vs tors. theta energy: -122.236 Dist. restrs. and SS energy: 10.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2255.875653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.875653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.364411 (E_RNA) where: Base-Base interactions energy: -1609.891 where: short stacking energy: -665.568 Base-Backbone interact. energy: -1.916 local terms energy: -647.556947 where: bonds (distance) C4'-P energy: -116.532 bonds (distance) P-C4' energy: -116.416 flat angles C4'-P-C4' energy: -140.463 flat angles P-C4'-P energy: -86.084 tors. eta vs tors. theta energy: -188.062 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: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2149.996757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.996757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.914362 (E_RNA) where: Base-Base interactions energy: -1571.214 where: short stacking energy: -659.727 Base-Backbone interact. energy: -1.354 local terms energy: -584.346242 where: bonds (distance) C4'-P energy: -101.102 bonds (distance) P-C4' energy: -97.847 flat angles C4'-P-C4' energy: -126.500 flat angles P-C4'-P energy: -83.588 tors. eta vs tors. theta energy: -175.309 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: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2118.708150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.708150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.474737 (E_RNA) where: Base-Base interactions energy: -1557.677 where: short stacking energy: -641.909 Base-Backbone interact. energy: -1.704 local terms energy: -561.093508 where: bonds (distance) C4'-P energy: -103.487 bonds (distance) P-C4' energy: -92.028 flat angles C4'-P-C4' energy: -119.772 flat angles P-C4'-P energy: -83.122 tors. eta vs tors. theta energy: -162.684 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2069.873100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.873100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.915815 (E_RNA) where: Base-Base interactions energy: -1474.901 where: short stacking energy: -610.000 Base-Backbone interact. energy: -0.136 local terms energy: -599.879583 where: bonds (distance) C4'-P energy: -102.476 bonds (distance) P-C4' energy: -117.217 flat angles C4'-P-C4' energy: -130.945 flat angles P-C4'-P energy: -77.886 tors. eta vs tors. theta energy: -171.356 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: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1979.746875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.746875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.177802 (E_RNA) where: Base-Base interactions energy: -1426.427 where: short stacking energy: -601.750 Base-Backbone interact. energy: -2.336 local terms energy: -559.414189 where: bonds (distance) C4'-P energy: -94.582 bonds (distance) P-C4' energy: -103.134 flat angles C4'-P-C4' energy: -120.635 flat angles P-C4'-P energy: -81.867 tors. eta vs tors. theta energy: -159.197 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1876.058900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.058900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.343943 (E_RNA) where: Base-Base interactions energy: -1346.908 where: short stacking energy: -579.776 Base-Backbone interact. energy: -0.986 local terms energy: -538.449593 where: bonds (distance) C4'-P energy: -85.972 bonds (distance) P-C4' energy: -99.133 flat angles C4'-P-C4' energy: -113.007 flat angles P-C4'-P energy: -80.421 tors. eta vs tors. theta energy: -159.917 Dist. restrs. and SS energy: 10.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1790.693836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.693836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.187035 (E_RNA) where: Base-Base interactions energy: -1283.900 where: short stacking energy: -542.494 Base-Backbone interact. energy: -0.561 local terms energy: -511.725960 where: bonds (distance) C4'-P energy: -90.072 bonds (distance) P-C4' energy: -78.087 flat angles C4'-P-C4' energy: -121.306 flat angles P-C4'-P energy: -71.182 tors. eta vs tors. theta energy: -151.078 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: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1726.936381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.936381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.355606 (E_RNA) where: Base-Base interactions energy: -1232.019 where: short stacking energy: -499.220 Base-Backbone interact. energy: -4.359 local terms energy: -494.977149 where: bonds (distance) C4'-P energy: -86.910 bonds (distance) P-C4' energy: -108.169 flat angles C4'-P-C4' energy: -106.059 flat angles P-C4'-P energy: -63.413 tors. eta vs tors. theta energy: -130.426 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: 483 Temperature: 1.300000 Total energy: -1585.266801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.266801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.984686 (E_RNA) where: Base-Base interactions energy: -1136.471 where: short stacking energy: -499.809 Base-Backbone interact. energy: 2.139 local terms energy: -457.652856 where: bonds (distance) C4'-P energy: -83.542 bonds (distance) P-C4' energy: -89.193 flat angles C4'-P-C4' energy: -104.737 flat angles P-C4'-P energy: -56.677 tors. eta vs tors. theta energy: -123.503 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1537.166695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.166695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.572796 (E_RNA) where: Base-Base interactions energy: -1100.413 where: short stacking energy: -449.115 Base-Backbone interact. energy: 1.218 local terms energy: -449.377820 where: bonds (distance) C4'-P energy: -65.804 bonds (distance) P-C4' energy: -99.782 flat angles C4'-P-C4' energy: -108.775 flat angles P-C4'-P energy: -78.001 tors. eta vs tors. theta energy: -97.015 Dist. restrs. and SS energy: 11.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2263.605986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.605986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.291419 (E_RNA) where: Base-Base interactions energy: -1614.846 where: short stacking energy: -670.461 Base-Backbone interact. energy: -2.271 local terms energy: -650.175167 where: bonds (distance) C4'-P energy: -109.724 bonds (distance) P-C4' energy: -121.800 flat angles C4'-P-C4' energy: -138.738 flat angles P-C4'-P energy: -88.584 tors. eta vs tors. theta energy: -191.329 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2162.228933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.228933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.516200 (E_RNA) where: Base-Base interactions energy: -1535.427 where: short stacking energy: -666.169 Base-Backbone interact. energy: -1.657 local terms energy: -635.431498 where: bonds (distance) C4'-P energy: -115.002 bonds (distance) P-C4' energy: -121.233 flat angles C4'-P-C4' energy: -131.384 flat angles P-C4'-P energy: -86.390 tors. eta vs tors. theta energy: -181.421 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2077.421309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.421309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.161520 (E_RNA) where: Base-Base interactions energy: -1485.621 where: short stacking energy: -617.287 Base-Backbone interact. energy: -2.142 local terms energy: -590.398372 where: bonds (distance) C4'-P energy: -104.986 bonds (distance) P-C4' energy: -106.645 flat angles C4'-P-C4' energy: -131.608 flat angles P-C4'-P energy: -76.866 tors. eta vs tors. theta energy: -170.293 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1995.931986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.931986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.726873 (E_RNA) where: Base-Base interactions energy: -1430.167 where: short stacking energy: -609.476 Base-Backbone interact. energy: -1.013 local terms energy: -568.546072 where: bonds (distance) C4'-P energy: -95.979 bonds (distance) P-C4' energy: -107.322 flat angles C4'-P-C4' energy: -116.245 flat angles P-C4'-P energy: -88.170 tors. eta vs tors. theta energy: -160.831 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1979.847959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.847959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.890711 (E_RNA) where: Base-Base interactions energy: -1425.259 where: short stacking energy: -589.759 Base-Backbone interact. energy: -4.647 local terms energy: -553.984368 where: bonds (distance) C4'-P energy: -94.726 bonds (distance) P-C4' energy: -91.874 flat angles C4'-P-C4' energy: -125.460 flat angles P-C4'-P energy: -74.290 tors. eta vs tors. theta energy: -167.635 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: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1894.094097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.094097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.034757 (E_RNA) where: Base-Base interactions energy: -1379.466 where: short stacking energy: -580.458 Base-Backbone interact. energy: -0.247 local terms energy: -525.321173 where: bonds (distance) C4'-P energy: -84.678 bonds (distance) P-C4' energy: -82.971 flat angles C4'-P-C4' energy: -119.694 flat angles P-C4'-P energy: -82.255 tors. eta vs tors. theta energy: -155.723 Dist. restrs. and SS energy: 10.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1801.411681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.411681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.800369 (E_RNA) where: Base-Base interactions energy: -1289.098 where: short stacking energy: -541.811 Base-Backbone interact. energy: -2.438 local terms energy: -517.264619 where: bonds (distance) C4'-P energy: -78.811 bonds (distance) P-C4' energy: -94.426 flat angles C4'-P-C4' energy: -119.773 flat angles P-C4'-P energy: -81.326 tors. eta vs tors. theta energy: -142.929 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: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1666.075211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.075211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.524548 (E_RNA) where: Base-Base interactions energy: -1194.614 where: short stacking energy: -476.871 Base-Backbone interact. energy: -1.496 local terms energy: -477.415415 where: bonds (distance) C4'-P energy: -94.500 bonds (distance) P-C4' energy: -92.822 flat angles C4'-P-C4' energy: -111.026 flat angles P-C4'-P energy: -58.823 tors. eta vs tors. theta energy: -120.245 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: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1604.955967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.955967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.564577 (E_RNA) where: Base-Base interactions energy: -1156.345 where: short stacking energy: -479.320 Base-Backbone interact. energy: -1.772 local terms energy: -453.447097 where: bonds (distance) C4'-P energy: -89.482 bonds (distance) P-C4' energy: -81.484 flat angles C4'-P-C4' energy: -107.781 flat angles P-C4'-P energy: -51.450 tors. eta vs tors. theta energy: -123.249 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1525.883084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.883084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.918995 (E_RNA) where: Base-Base interactions energy: -1096.739 where: short stacking energy: -453.949 Base-Backbone interact. energy: 5.280 local terms energy: -442.459511 where: bonds (distance) C4'-P energy: -101.343 bonds (distance) P-C4' energy: -90.179 flat angles C4'-P-C4' energy: -83.379 flat angles P-C4'-P energy: -72.286 tors. eta vs tors. theta energy: -95.272 Dist. restrs. and SS energy: 8.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2250.984573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.984573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.488534 (E_RNA) where: Base-Base interactions energy: -1622.811 where: short stacking energy: -690.608 Base-Backbone interact. energy: 0.301 local terms energy: -630.979280 where: bonds (distance) C4'-P energy: -110.319 bonds (distance) P-C4' energy: -113.351 flat angles C4'-P-C4' energy: -134.792 flat angles P-C4'-P energy: -81.056 tors. eta vs tors. theta energy: -191.461 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2159.809625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.809625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.887669 (E_RNA) where: Base-Base interactions energy: -1547.550 where: short stacking energy: -662.274 Base-Backbone interact. energy: 0.854 local terms energy: -621.191239 where: bonds (distance) C4'-P energy: -96.359 bonds (distance) P-C4' energy: -121.486 flat angles C4'-P-C4' energy: -131.398 flat angles P-C4'-P energy: -92.744 tors. eta vs tors. theta energy: -179.205 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2052.698954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.698954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.606055 (E_RNA) where: Base-Base interactions energy: -1493.603 where: short stacking energy: -621.981 Base-Backbone interact. energy: -3.764 local terms energy: -556.239118 where: bonds (distance) C4'-P energy: -85.315 bonds (distance) P-C4' energy: -103.263 flat angles C4'-P-C4' energy: -131.922 flat angles P-C4'-P energy: -71.045 tors. eta vs tors. theta energy: -164.694 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2026.102844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.102844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.537330 (E_RNA) where: Base-Base interactions energy: -1460.361 where: short stacking energy: -619.007 Base-Backbone interact. energy: -2.489 local terms energy: -571.686905 where: bonds (distance) C4'-P energy: -90.751 bonds (distance) P-C4' energy: -104.692 flat angles C4'-P-C4' energy: -131.056 flat angles P-C4'-P energy: -75.253 tors. eta vs tors. theta energy: -169.935 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: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2014.985178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.985178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.424213 (E_RNA) where: Base-Base interactions energy: -1468.684 where: short stacking energy: -622.020 Base-Backbone interact. energy: -2.478 local terms energy: -554.261502 where: bonds (distance) C4'-P energy: -98.796 bonds (distance) P-C4' energy: -100.578 flat angles C4'-P-C4' energy: -117.510 flat angles P-C4'-P energy: -83.190 tors. eta vs tors. theta energy: -154.187 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1893.776173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.776173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.309409 (E_RNA) where: Base-Base interactions energy: -1374.947 where: short stacking energy: -568.306 Base-Backbone interact. energy: 1.419 local terms energy: -527.781279 where: bonds (distance) C4'-P energy: -85.340 bonds (distance) P-C4' energy: -94.988 flat angles C4'-P-C4' energy: -114.973 flat angles P-C4'-P energy: -82.507 tors. eta vs tors. theta energy: -149.973 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1781.468017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.468017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.231459 (E_RNA) where: Base-Base interactions energy: -1278.539 where: short stacking energy: -543.873 Base-Backbone interact. energy: -2.775 local terms energy: -503.918128 where: bonds (distance) C4'-P energy: -87.270 bonds (distance) P-C4' energy: -84.563 flat angles C4'-P-C4' energy: -116.664 flat angles P-C4'-P energy: -68.248 tors. eta vs tors. theta energy: -147.174 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1660.370917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.370917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.859482 (E_RNA) where: Base-Base interactions energy: -1197.642 where: short stacking energy: -527.355 Base-Backbone interact. energy: 1.763 local terms energy: -472.980079 where: bonds (distance) C4'-P energy: -68.789 bonds (distance) P-C4' energy: -102.291 flat angles C4'-P-C4' energy: -104.075 flat angles P-C4'-P energy: -70.908 tors. eta vs tors. theta energy: -126.918 Dist. restrs. and SS energy: 8.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1603.998831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.998831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.518342 (E_RNA) where: Base-Base interactions energy: -1170.033 where: short stacking energy: -470.295 Base-Backbone interact. energy: -2.131 local terms energy: -436.353999 where: bonds (distance) C4'-P energy: -88.771 bonds (distance) P-C4' energy: -67.688 flat angles C4'-P-C4' energy: -88.672 flat angles P-C4'-P energy: -78.492 tors. eta vs tors. theta energy: -112.731 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: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1526.242521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.242521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.445485 (E_RNA) where: Base-Base interactions energy: -1122.944 where: short stacking energy: -450.412 Base-Backbone interact. energy: 5.893 local terms energy: -415.394971 where: bonds (distance) C4'-P energy: -88.743 bonds (distance) P-C4' energy: -82.438 flat angles C4'-P-C4' energy: -86.502 flat angles P-C4'-P energy: -64.147 tors. eta vs tors. theta energy: -93.565 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2259.447630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.447630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.804076 (E_RNA) where: Base-Base interactions energy: -1609.581 where: short stacking energy: -693.685 Base-Backbone interact. energy: -0.615 local terms energy: -651.607838 where: bonds (distance) C4'-P energy: -104.953 bonds (distance) P-C4' energy: -123.584 flat angles C4'-P-C4' energy: -135.886 flat angles P-C4'-P energy: -90.206 tors. eta vs tors. theta energy: -196.979 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2143.848395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.848395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.744347 (E_RNA) where: Base-Base interactions energy: -1534.433 where: short stacking energy: -630.599 Base-Backbone interact. energy: -4.192 local terms energy: -612.120005 where: bonds (distance) C4'-P energy: -112.284 bonds (distance) P-C4' energy: -107.385 flat angles C4'-P-C4' energy: -126.635 flat angles P-C4'-P energy: -91.009 tors. eta vs tors. theta energy: -174.808 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2115.293583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.293583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.485195 (E_RNA) where: Base-Base interactions energy: -1513.726 where: short stacking energy: -653.526 Base-Backbone interact. energy: -3.082 local terms energy: -607.677640 where: bonds (distance) C4'-P energy: -101.398 bonds (distance) P-C4' energy: -111.938 flat angles C4'-P-C4' energy: -125.747 flat angles P-C4'-P energy: -89.659 tors. eta vs tors. theta energy: -178.934 Dist. restrs. and SS energy: 9.192 (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: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2037.932836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.932836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.107255 (E_RNA) where: Base-Base interactions energy: -1480.804 where: short stacking energy: -590.928 Base-Backbone interact. energy: 0.037 local terms energy: -559.340127 where: bonds (distance) C4'-P energy: -93.016 bonds (distance) P-C4' energy: -95.207 flat angles C4'-P-C4' energy: -134.680 flat angles P-C4'-P energy: -87.769 tors. eta vs tors. theta energy: -148.669 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1998.826926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.826926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.795791 (E_RNA) where: Base-Base interactions energy: -1437.248 where: short stacking energy: -593.004 Base-Backbone interact. energy: -0.321 local terms energy: -566.227331 where: bonds (distance) C4'-P energy: -91.462 bonds (distance) P-C4' energy: -113.553 flat angles C4'-P-C4' energy: -114.478 flat angles P-C4'-P energy: -79.744 tors. eta vs tors. theta energy: -166.990 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1881.260114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.260114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.152734 (E_RNA) where: Base-Base interactions energy: -1371.740 where: short stacking energy: -568.365 Base-Backbone interact. energy: 2.518 local terms energy: -521.931044 where: bonds (distance) C4'-P energy: -94.275 bonds (distance) P-C4' energy: -76.240 flat angles C4'-P-C4' energy: -124.084 flat angles P-C4'-P energy: -75.895 tors. eta vs tors. theta energy: -151.437 Dist. restrs. and SS energy: 9.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1763.290293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.290293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.448955 (E_RNA) where: Base-Base interactions energy: -1225.502 where: short stacking energy: -543.496 Base-Backbone interact. energy: 0.568 local terms energy: -543.515089 where: bonds (distance) C4'-P energy: -104.233 bonds (distance) P-C4' energy: -111.250 flat angles C4'-P-C4' energy: -108.849 flat angles P-C4'-P energy: -72.262 tors. eta vs tors. theta energy: -146.922 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: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1617.896308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.896308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.739570 (E_RNA) where: Base-Base interactions energy: -1146.382 where: short stacking energy: -478.760 Base-Backbone interact. energy: -0.572 local terms energy: -481.785877 where: bonds (distance) C4'-P energy: -92.129 bonds (distance) P-C4' energy: -98.474 flat angles C4'-P-C4' energy: -107.714 flat angles P-C4'-P energy: -64.292 tors. eta vs tors. theta energy: -119.177 Dist. restrs. and SS energy: 10.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1614.766446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.766446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.328787 (E_RNA) where: Base-Base interactions energy: -1175.791 where: short stacking energy: -477.256 Base-Backbone interact. energy: -1.855 local terms energy: -444.682203 where: bonds (distance) C4'-P energy: -70.456 bonds (distance) P-C4' energy: -83.863 flat angles C4'-P-C4' energy: -103.287 flat angles P-C4'-P energy: -65.624 tors. eta vs tors. theta energy: -121.453 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1553.568683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.568683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.508180 (E_RNA) where: Base-Base interactions energy: -1131.087 where: short stacking energy: -497.776 Base-Backbone interact. energy: -1.039 local terms energy: -430.381619 where: bonds (distance) C4'-P energy: -79.895 bonds (distance) P-C4' energy: -66.238 flat angles C4'-P-C4' energy: -103.170 flat angles P-C4'-P energy: -65.145 tors. eta vs tors. theta energy: -115.934 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2254.360431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.360431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.535181 (E_RNA) where: Base-Base interactions energy: -1614.537 where: short stacking energy: -685.171 Base-Backbone interact. energy: -2.290 local terms energy: -639.707747 where: bonds (distance) C4'-P energy: -107.833 bonds (distance) P-C4' energy: -112.815 flat angles C4'-P-C4' energy: -132.247 flat angles P-C4'-P energy: -94.998 tors. eta vs tors. theta energy: -191.815 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: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2135.284948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.284948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.424414 (E_RNA) where: Base-Base interactions energy: -1543.316 where: short stacking energy: -664.515 Base-Backbone interact. energy: -2.872 local terms energy: -599.235983 where: bonds (distance) C4'-P energy: -106.369 bonds (distance) P-C4' energy: -106.036 flat angles C4'-P-C4' energy: -118.377 flat angles P-C4'-P energy: -91.078 tors. eta vs tors. theta energy: -177.376 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: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2089.823029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.823029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.964864 (E_RNA) where: Base-Base interactions energy: -1498.677 where: short stacking energy: -639.002 Base-Backbone interact. energy: -2.578 local terms energy: -595.710221 where: bonds (distance) C4'-P energy: -89.955 bonds (distance) P-C4' energy: -116.035 flat angles C4'-P-C4' energy: -130.615 flat angles P-C4'-P energy: -91.076 tors. eta vs tors. theta energy: -168.029 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: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2031.390503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.390503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.550829 (E_RNA) where: Base-Base interactions energy: -1472.173 where: short stacking energy: -617.551 Base-Backbone interact. energy: -0.400 local terms energy: -559.977848 where: bonds (distance) C4'-P energy: -102.528 bonds (distance) P-C4' energy: -97.845 flat angles C4'-P-C4' energy: -116.097 flat angles P-C4'-P energy: -90.768 tors. eta vs tors. theta energy: -152.740 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1969.958461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.958461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.011770 (E_RNA) where: Base-Base interactions energy: -1410.332 where: short stacking energy: -585.690 Base-Backbone interact. energy: -3.392 local terms energy: -559.287281 where: bonds (distance) C4'-P energy: -93.245 bonds (distance) P-C4' energy: -94.227 flat angles C4'-P-C4' energy: -130.077 flat angles P-C4'-P energy: -83.428 tors. eta vs tors. theta energy: -158.311 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: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1815.898034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.898034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.543473 (E_RNA) where: Base-Base interactions energy: -1292.015 where: short stacking energy: -545.796 Base-Backbone interact. energy: 0.135 local terms energy: -532.663554 where: bonds (distance) C4'-P energy: -95.811 bonds (distance) P-C4' energy: -105.233 flat angles C4'-P-C4' energy: -127.774 flat angles P-C4'-P energy: -65.034 tors. eta vs tors. theta energy: -138.812 Dist. restrs. and SS energy: 8.645 (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: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1804.677239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.677239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.021765 (E_RNA) where: Base-Base interactions energy: -1319.437 where: short stacking energy: -554.303 Base-Backbone interact. energy: -0.013 local terms energy: -494.571855 where: bonds (distance) C4'-P energy: -94.260 bonds (distance) P-C4' energy: -92.117 flat angles C4'-P-C4' energy: -96.718 flat angles P-C4'-P energy: -64.356 tors. eta vs tors. theta energy: -147.121 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: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1684.237425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.237425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.764590 (E_RNA) where: Base-Base interactions energy: -1228.578 where: short stacking energy: -499.419 Base-Backbone interact. energy: 5.084 local terms energy: -471.270714 where: bonds (distance) C4'-P energy: -84.803 bonds (distance) P-C4' energy: -85.806 flat angles C4'-P-C4' energy: -107.678 flat angles P-C4'-P energy: -75.061 tors. eta vs tors. theta energy: -117.921 Dist. restrs. and SS energy: 10.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1599.860600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.860600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.855519 (E_RNA) where: Base-Base interactions energy: -1176.464 where: short stacking energy: -482.285 Base-Backbone interact. energy: -2.939 local terms energy: -433.452537 where: bonds (distance) C4'-P energy: -84.972 bonds (distance) P-C4' energy: -86.974 flat angles C4'-P-C4' energy: -89.870 flat angles P-C4'-P energy: -68.185 tors. eta vs tors. theta energy: -103.451 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: 487 Temperature: 1.350000 Total energy: -1521.220619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.220619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.725732 (E_RNA) where: Base-Base interactions energy: -1059.151 where: short stacking energy: -454.596 Base-Backbone interact. energy: 0.316 local terms energy: -467.891492 where: bonds (distance) C4'-P energy: -105.188 bonds (distance) P-C4' energy: -98.928 flat angles C4'-P-C4' energy: -97.435 flat angles P-C4'-P energy: -65.946 tors. eta vs tors. theta energy: -100.395 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2259.835583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.835583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.948381 (E_RNA) where: Base-Base interactions energy: -1610.636 where: short stacking energy: -693.618 Base-Backbone interact. energy: -0.869 local terms energy: -651.443486 where: bonds (distance) C4'-P energy: -116.682 bonds (distance) P-C4' energy: -109.455 flat angles C4'-P-C4' energy: -135.117 flat angles P-C4'-P energy: -98.904 tors. eta vs tors. theta energy: -191.286 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: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2137.041548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.041548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.572026 (E_RNA) where: Base-Base interactions energy: -1554.776 where: short stacking energy: -654.716 Base-Backbone interact. energy: 1.145 local terms energy: -592.941422 where: bonds (distance) C4'-P energy: -96.519 bonds (distance) P-C4' energy: -106.134 flat angles C4'-P-C4' energy: -123.230 flat angles P-C4'-P energy: -90.805 tors. eta vs tors. theta energy: -176.254 Dist. restrs. and SS energy: 9.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2099.645079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.645079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.075465 (E_RNA) where: Base-Base interactions energy: -1498.211 where: short stacking energy: -620.197 Base-Backbone interact. energy: -2.239 local terms energy: -600.625807 where: bonds (distance) C4'-P energy: -114.293 bonds (distance) P-C4' energy: -105.126 flat angles C4'-P-C4' energy: -132.156 flat angles P-C4'-P energy: -84.058 tors. eta vs tors. theta energy: -164.992 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: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2033.948090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.948090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.021682 (E_RNA) where: Base-Base interactions energy: -1466.628 where: short stacking energy: -620.801 Base-Backbone interact. energy: -2.395 local terms energy: -568.998939 where: bonds (distance) C4'-P energy: -95.108 bonds (distance) P-C4' energy: -112.207 flat angles C4'-P-C4' energy: -111.362 flat angles P-C4'-P energy: -74.753 tors. eta vs tors. theta energy: -175.568 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1960.455294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.455294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.100806 (E_RNA) where: Base-Base interactions energy: -1425.587 where: short stacking energy: -588.367 Base-Backbone interact. energy: -1.954 local terms energy: -537.559726 where: bonds (distance) C4'-P energy: -91.535 bonds (distance) P-C4' energy: -90.287 flat angles C4'-P-C4' energy: -127.120 flat angles P-C4'-P energy: -72.898 tors. eta vs tors. theta energy: -155.719 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1832.953538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.953538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.266829 (E_RNA) where: Base-Base interactions energy: -1305.343 where: short stacking energy: -530.634 Base-Backbone interact. energy: 0.939 local terms energy: -533.862415 where: bonds (distance) C4'-P energy: -99.412 bonds (distance) P-C4' energy: -91.673 flat angles C4'-P-C4' energy: -125.041 flat angles P-C4'-P energy: -77.961 tors. eta vs tors. theta energy: -139.775 Dist. restrs. and SS energy: 5.313 (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: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1811.679736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.679736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.154790 (E_RNA) where: Base-Base interactions energy: -1283.516 where: short stacking energy: -528.676 Base-Backbone interact. energy: 4.768 local terms energy: -540.407529 where: bonds (distance) C4'-P energy: -110.166 bonds (distance) P-C4' energy: -108.003 flat angles C4'-P-C4' energy: -111.874 flat angles P-C4'-P energy: -65.393 tors. eta vs tors. theta energy: -144.971 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: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1695.113664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.113664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.177977 (E_RNA) where: Base-Base interactions energy: -1213.899 where: short stacking energy: -510.108 Base-Backbone interact. energy: -1.286 local terms energy: -485.993622 where: bonds (distance) C4'-P energy: -84.833 bonds (distance) P-C4' energy: -87.280 flat angles C4'-P-C4' energy: -100.435 flat angles P-C4'-P energy: -79.221 tors. eta vs tors. theta energy: -134.225 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1616.838428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.838428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.051432 (E_RNA) where: Base-Base interactions energy: -1167.743 where: short stacking energy: -489.585 Base-Backbone interact. energy: 0.149 local terms energy: -460.457165 where: bonds (distance) C4'-P energy: -77.682 bonds (distance) P-C4' energy: -107.849 flat angles C4'-P-C4' energy: -98.639 flat angles P-C4'-P energy: -57.663 tors. eta vs tors. theta energy: -118.624 Dist. restrs. and SS energy: 11.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1523.101291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.101291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.172597 (E_RNA) where: Base-Base interactions energy: -1090.857 where: short stacking energy: -444.795 Base-Backbone interact. energy: 4.071 local terms energy: -442.386302 where: bonds (distance) C4'-P energy: -86.871 bonds (distance) P-C4' energy: -92.030 flat angles C4'-P-C4' energy: -95.353 flat angles P-C4'-P energy: -70.772 tors. eta vs tors. theta energy: -97.361 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: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2245.799895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.799895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.534716 (E_RNA) where: Base-Base interactions energy: -1605.363 where: short stacking energy: -693.366 Base-Backbone interact. energy: -2.998 local terms energy: -640.173275 where: bonds (distance) C4'-P energy: -111.574 bonds (distance) P-C4' energy: -118.136 flat angles C4'-P-C4' energy: -130.502 flat angles P-C4'-P energy: -93.093 tors. eta vs tors. theta energy: -186.868 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: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2157.083266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.083266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.865102 (E_RNA) where: Base-Base interactions energy: -1556.654 where: short stacking energy: -660.654 Base-Backbone interact. energy: -2.522 local terms energy: -605.688781 where: bonds (distance) C4'-P energy: -109.871 bonds (distance) P-C4' energy: -100.739 flat angles C4'-P-C4' energy: -126.735 flat angles P-C4'-P energy: -88.831 tors. eta vs tors. theta energy: -179.512 Dist. restrs. and SS energy: 7.782 (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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2082.448849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.448849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.758418 (E_RNA) where: Base-Base interactions energy: -1490.431 where: short stacking energy: -611.137 Base-Backbone interact. energy: -2.158 local terms energy: -591.169893 where: bonds (distance) C4'-P energy: -105.430 bonds (distance) P-C4' energy: -105.791 flat angles C4'-P-C4' energy: -122.857 flat angles P-C4'-P energy: -90.252 tors. eta vs tors. theta energy: -166.840 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2052.375042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.375042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.764045 (E_RNA) where: Base-Base interactions energy: -1460.791 where: short stacking energy: -636.195 Base-Backbone interact. energy: -0.743 local terms energy: -595.229563 where: bonds (distance) C4'-P energy: -88.379 bonds (distance) P-C4' energy: -111.982 flat angles C4'-P-C4' energy: -117.857 flat angles P-C4'-P energy: -98.585 tors. eta vs tors. theta energy: -178.428 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1959.707466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.707466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.107734 (E_RNA) where: Base-Base interactions energy: -1402.600 where: short stacking energy: -589.290 Base-Backbone interact. energy: -2.684 local terms energy: -559.824057 where: bonds (distance) C4'-P energy: -99.735 bonds (distance) P-C4' energy: -100.803 flat angles C4'-P-C4' energy: -121.003 flat angles P-C4'-P energy: -81.046 tors. eta vs tors. theta energy: -157.237 Dist. restrs. and SS energy: 5.400 (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: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1865.670699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.670699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.625843 (E_RNA) where: Base-Base interactions energy: -1344.793 where: short stacking energy: -559.623 Base-Backbone interact. energy: 1.205 local terms energy: -532.037239 where: bonds (distance) C4'-P energy: -83.160 bonds (distance) P-C4' energy: -99.695 flat angles C4'-P-C4' energy: -113.670 flat angles P-C4'-P energy: -77.921 tors. eta vs tors. theta energy: -157.591 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: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1758.534368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.534368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.585322 (E_RNA) where: Base-Base interactions energy: -1240.219 where: short stacking energy: -525.331 Base-Backbone interact. energy: -0.795 local terms energy: -525.570678 where: bonds (distance) C4'-P energy: -103.214 bonds (distance) P-C4' energy: -88.446 flat angles C4'-P-C4' energy: -111.716 flat angles P-C4'-P energy: -65.833 tors. eta vs tors. theta energy: -156.361 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1623.521267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.521267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.497762 (E_RNA) where: Base-Base interactions energy: -1168.984 where: short stacking energy: -481.757 Base-Backbone interact. energy: -1.930 local terms energy: -463.583939 where: bonds (distance) C4'-P energy: -100.544 bonds (distance) P-C4' energy: -93.159 flat angles C4'-P-C4' energy: -111.017 flat angles P-C4'-P energy: -52.498 tors. eta vs tors. theta energy: -106.365 Dist. restrs. and SS energy: 10.976 (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: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1627.820361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.820361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.495577 (E_RNA) where: Base-Base interactions energy: -1190.879 where: short stacking energy: -483.050 Base-Backbone interact. energy: 5.217 local terms energy: -451.833955 where: bonds (distance) C4'-P energy: -79.751 bonds (distance) P-C4' energy: -90.522 flat angles C4'-P-C4' energy: -101.892 flat angles P-C4'-P energy: -64.158 tors. eta vs tors. theta energy: -115.511 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1515.568529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.568529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.521040 (E_RNA) where: Base-Base interactions energy: -1054.397 where: short stacking energy: -421.084 Base-Backbone interact. energy: 3.351 local terms energy: -469.475629 where: bonds (distance) C4'-P energy: -97.754 bonds (distance) P-C4' energy: -88.596 flat angles C4'-P-C4' energy: -114.498 flat angles P-C4'-P energy: -71.065 tors. eta vs tors. theta energy: -97.563 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: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2250.468647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.468647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.710129 (E_RNA) where: Base-Base interactions energy: -1602.968 where: short stacking energy: -683.894 Base-Backbone interact. energy: -2.884 local terms energy: -646.857781 where: bonds (distance) C4'-P energy: -113.580 bonds (distance) P-C4' energy: -113.984 flat angles C4'-P-C4' energy: -138.185 flat angles P-C4'-P energy: -88.941 tors. eta vs tors. theta energy: -192.168 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: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2143.198475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.198475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.996520 (E_RNA) where: Base-Base interactions energy: -1561.851 where: short stacking energy: -664.928 Base-Backbone interact. energy: 0.080 local terms energy: -592.225593 where: bonds (distance) C4'-P energy: -91.275 bonds (distance) P-C4' energy: -94.630 flat angles C4'-P-C4' energy: -132.838 flat angles P-C4'-P energy: -92.238 tors. eta vs tors. theta energy: -181.245 Dist. restrs. and SS energy: 10.798 (S_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: 490 Temperature: 1.000000 Total energy: -2055.166871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.166871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.788858 (E_RNA) where: Base-Base interactions energy: -1481.410 where: short stacking energy: -633.175 Base-Backbone interact. energy: -1.682 local terms energy: -576.697077 where: bonds (distance) C4'-P energy: -94.585 bonds (distance) P-C4' energy: -96.493 flat angles C4'-P-C4' energy: -127.122 flat angles P-C4'-P energy: -87.921 tors. eta vs tors. theta energy: -170.576 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: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2005.702557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.702557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.166598 (E_RNA) where: Base-Base interactions energy: -1452.963 where: short stacking energy: -608.097 Base-Backbone interact. energy: -0.316 local terms energy: -553.887879 where: bonds (distance) C4'-P energy: -95.595 bonds (distance) P-C4' energy: -100.115 flat angles C4'-P-C4' energy: -113.920 flat angles P-C4'-P energy: -77.498 tors. eta vs tors. theta energy: -166.759 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1921.080732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.080732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.889100 (E_RNA) where: Base-Base interactions energy: -1402.675 where: short stacking energy: -567.479 Base-Backbone interact. energy: -1.097 local terms energy: -522.117697 where: bonds (distance) C4'-P energy: -88.139 bonds (distance) P-C4' energy: -113.703 flat angles C4'-P-C4' energy: -105.315 flat angles P-C4'-P energy: -71.144 tors. eta vs tors. theta energy: -143.817 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1838.305819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.305819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.023100 (E_RNA) where: Base-Base interactions energy: -1337.225 where: short stacking energy: -549.105 Base-Backbone interact. energy: -1.518 local terms energy: -508.279728 where: bonds (distance) C4'-P energy: -98.070 bonds (distance) P-C4' energy: -98.388 flat angles C4'-P-C4' energy: -111.547 flat angles P-C4'-P energy: -61.821 tors. eta vs tors. theta energy: -138.454 Dist. restrs. and SS energy: 8.717 (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: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1724.226925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.226925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.860313 (E_RNA) where: Base-Base interactions energy: -1219.887 where: short stacking energy: -501.969 Base-Backbone interact. energy: -1.213 local terms energy: -512.760904 where: bonds (distance) C4'-P energy: -97.628 bonds (distance) P-C4' energy: -103.838 flat angles C4'-P-C4' energy: -117.366 flat angles P-C4'-P energy: -71.171 tors. eta vs tors. theta energy: -122.758 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: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1636.846681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.846681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.578811 (E_RNA) where: Base-Base interactions energy: -1194.728 where: short stacking energy: -475.651 Base-Backbone interact. energy: -0.044 local terms energy: -447.807147 where: bonds (distance) C4'-P energy: -86.440 bonds (distance) P-C4' energy: -91.886 flat angles C4'-P-C4' energy: -91.324 flat angles P-C4'-P energy: -65.517 tors. eta vs tors. theta energy: -112.640 Dist. restrs. and SS energy: 5.732 (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: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1611.404454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.404454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.103196 (E_RNA) where: Base-Base interactions energy: -1154.759 where: short stacking energy: -472.117 Base-Backbone interact. energy: -2.480 local terms energy: -459.863619 where: bonds (distance) C4'-P energy: -101.074 bonds (distance) P-C4' energy: -101.429 flat angles C4'-P-C4' energy: -98.461 flat angles P-C4'-P energy: -49.850 tors. eta vs tors. theta energy: -109.050 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: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1579.297716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.297716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.651573 (E_RNA) where: Base-Base interactions energy: -1119.604 where: short stacking energy: -465.484 Base-Backbone interact. energy: 0.357 local terms energy: -466.405339 where: bonds (distance) C4'-P energy: -104.199 bonds (distance) P-C4' energy: -90.405 flat angles C4'-P-C4' energy: -94.591 flat angles P-C4'-P energy: -58.067 tors. eta vs tors. theta energy: -119.143 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2230.565151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.565151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.734082 (E_RNA) where: Base-Base interactions energy: -1590.526 where: short stacking energy: -658.083 Base-Backbone interact. energy: -2.607 local terms energy: -640.600395 where: bonds (distance) C4'-P energy: -112.370 bonds (distance) P-C4' energy: -112.579 flat angles C4'-P-C4' energy: -133.059 flat angles P-C4'-P energy: -93.214 tors. eta vs tors. theta energy: -189.378 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: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2118.013928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.013928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.043090 (E_RNA) where: Base-Base interactions energy: -1522.930 where: short stacking energy: -641.507 Base-Backbone interact. energy: -1.526 local terms energy: -602.586982 where: bonds (distance) C4'-P energy: -115.214 bonds (distance) P-C4' energy: -111.577 flat angles C4'-P-C4' energy: -129.134 flat angles P-C4'-P energy: -83.063 tors. eta vs tors. theta energy: -163.599 Dist. restrs. and SS energy: 9.029 (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: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2046.137927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.137927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.580687 (E_RNA) where: Base-Base interactions energy: -1462.064 where: short stacking energy: -616.285 Base-Backbone interact. energy: -2.079 local terms energy: -586.437687 where: bonds (distance) C4'-P energy: -108.259 bonds (distance) P-C4' energy: -109.071 flat angles C4'-P-C4' energy: -123.731 flat angles P-C4'-P energy: -79.681 tors. eta vs tors. theta energy: -165.696 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2004.633224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.633224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.297212 (E_RNA) where: Base-Base interactions energy: -1444.726 where: short stacking energy: -584.154 Base-Backbone interact. energy: -1.335 local terms energy: -560.236234 where: bonds (distance) C4'-P energy: -107.691 bonds (distance) P-C4' energy: -94.924 flat angles C4'-P-C4' energy: -123.708 flat angles P-C4'-P energy: -84.250 tors. eta vs tors. theta energy: -149.664 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1959.125782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.125782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.575720 (E_RNA) where: Base-Base interactions energy: -1424.493 where: short stacking energy: -583.839 Base-Backbone interact. energy: -0.289 local terms energy: -538.793427 where: bonds (distance) C4'-P energy: -89.652 bonds (distance) P-C4' energy: -99.181 flat angles C4'-P-C4' energy: -117.264 flat angles P-C4'-P energy: -72.531 tors. eta vs tors. theta energy: -160.166 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: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1873.949526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.949526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.234919 (E_RNA) where: Base-Base interactions energy: -1344.047 where: short stacking energy: -571.443 Base-Backbone interact. energy: -0.450 local terms energy: -537.737970 where: bonds (distance) C4'-P energy: -80.549 bonds (distance) P-C4' energy: -107.659 flat angles C4'-P-C4' energy: -126.394 flat angles P-C4'-P energy: -67.428 tors. eta vs tors. theta energy: -155.707 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1759.759122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.759122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.888051 (E_RNA) where: Base-Base interactions energy: -1248.190 where: short stacking energy: -518.890 Base-Backbone interact. energy: -2.032 local terms energy: -523.666494 where: bonds (distance) C4'-P energy: -109.654 bonds (distance) P-C4' energy: -107.558 flat angles C4'-P-C4' energy: -107.322 flat angles P-C4'-P energy: -74.893 tors. eta vs tors. theta energy: -124.240 Dist. restrs. and SS energy: 14.129 (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: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1665.435491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.435491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.362663 (E_RNA) where: Base-Base interactions energy: -1201.522 where: short stacking energy: -511.898 Base-Backbone interact. energy: -2.291 local terms energy: -470.549689 where: bonds (distance) C4'-P energy: -96.576 bonds (distance) P-C4' energy: -62.823 flat angles C4'-P-C4' energy: -116.686 flat angles P-C4'-P energy: -67.713 tors. eta vs tors. theta energy: -126.751 Dist. restrs. and SS energy: 8.927 (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: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1560.877265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.877265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.663511 (E_RNA) where: Base-Base interactions energy: -1147.203 where: short stacking energy: -454.148 Base-Backbone interact. energy: 10.407 local terms energy: -432.867466 where: bonds (distance) C4'-P energy: -89.145 bonds (distance) P-C4' energy: -77.470 flat angles C4'-P-C4' energy: -102.102 flat angles P-C4'-P energy: -53.862 tors. eta vs tors. theta energy: -110.288 Dist. restrs. and SS energy: 8.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1516.783664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.783664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.526009 (E_RNA) where: Base-Base interactions energy: -1092.078 where: short stacking energy: -453.102 Base-Backbone interact. energy: -2.464 local terms energy: -427.983694 where: bonds (distance) C4'-P energy: -79.762 bonds (distance) P-C4' energy: -90.691 flat angles C4'-P-C4' energy: -106.000 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -108.454 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Ct-30440bc3_01 DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2250.943375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.943375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.422629 (E_RNA) where: Base-Base interactions energy: -1621.097 where: short stacking energy: -668.317 Base-Backbone interact. energy: -1.183 local terms energy: -631.143461 where: bonds (distance) C4'-P energy: -111.573 bonds (distance) P-C4' energy: -108.363 flat angles C4'-P-C4' energy: -131.685 flat angles P-C4'-P energy: -97.120 tors. eta vs tors. theta energy: -182.402 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: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2133.338909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.338909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.198541 (E_RNA) where: Base-Base interactions energy: -1551.365 where: short stacking energy: -634.117 Base-Backbone interact. energy: -1.975 local terms energy: -591.858370 where: bonds (distance) C4'-P energy: -92.042 bonds (distance) P-C4' energy: -111.778 flat angles C4'-P-C4' energy: -137.398 flat angles P-C4'-P energy: -77.269 tors. eta vs tors. theta energy: -173.372 Dist. restrs. and SS energy: 11.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2064.077068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.077068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.109046 (E_RNA) where: Base-Base interactions energy: -1473.974 where: short stacking energy: -603.344 Base-Backbone interact. energy: -0.627 local terms energy: -592.507674 where: bonds (distance) C4'-P energy: -102.370 bonds (distance) P-C4' energy: -124.922 flat angles C4'-P-C4' energy: -125.021 flat angles P-C4'-P energy: -82.951 tors. eta vs tors. theta energy: -157.244 Dist. restrs. and SS energy: 3.032 (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: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2016.197801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.197801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.597060 (E_RNA) where: Base-Base interactions energy: -1455.403 where: short stacking energy: -598.620 Base-Backbone interact. energy: -3.802 local terms energy: -563.391619 where: bonds (distance) C4'-P energy: -105.486 bonds (distance) P-C4' energy: -89.794 flat angles C4'-P-C4' energy: -127.635 flat angles P-C4'-P energy: -77.362 tors. eta vs tors. theta energy: -163.115 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1954.669710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.669710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.136015 (E_RNA) where: Base-Base interactions energy: -1418.243 where: short stacking energy: -573.467 Base-Backbone interact. energy: -1.052 local terms energy: -539.841609 where: bonds (distance) C4'-P energy: -94.787 bonds (distance) P-C4' energy: -101.007 flat angles C4'-P-C4' energy: -122.753 flat angles P-C4'-P energy: -68.449 tors. eta vs tors. theta energy: -152.846 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1853.688504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.688504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.166690 (E_RNA) where: Base-Base interactions energy: -1330.877 where: short stacking energy: -554.769 Base-Backbone interact. energy: -0.255 local terms energy: -531.035514 where: bonds (distance) C4'-P energy: -96.342 bonds (distance) P-C4' energy: -83.510 flat angles C4'-P-C4' energy: -117.544 flat angles P-C4'-P energy: -84.797 tors. eta vs tors. theta energy: -148.842 Dist. restrs. and SS energy: 8.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1751.042311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.042311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.920591 (E_RNA) where: Base-Base interactions energy: -1260.949 where: short stacking energy: -512.417 Base-Backbone interact. energy: 0.128 local terms energy: -496.100261 where: bonds (distance) C4'-P energy: -86.525 bonds (distance) P-C4' energy: -84.892 flat angles C4'-P-C4' energy: -111.399 flat angles P-C4'-P energy: -78.836 tors. eta vs tors. theta energy: -134.448 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: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1700.932249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.932249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.638791 (E_RNA) where: Base-Base interactions energy: -1212.756 where: short stacking energy: -498.021 Base-Backbone interact. energy: -2.506 local terms energy: -493.377415 where: bonds (distance) C4'-P energy: -90.213 bonds (distance) P-C4' energy: -99.907 flat angles C4'-P-C4' energy: -106.593 flat angles P-C4'-P energy: -66.059 tors. eta vs tors. theta energy: -130.606 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1601.580651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.580651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.342656 (E_RNA) where: Base-Base interactions energy: -1162.638 where: short stacking energy: -483.599 Base-Backbone interact. energy: -1.772 local terms energy: -445.933138 where: bonds (distance) C4'-P energy: -80.536 bonds (distance) P-C4' energy: -100.977 flat angles C4'-P-C4' energy: -87.231 flat angles P-C4'-P energy: -57.374 tors. eta vs tors. theta energy: -119.814 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1519.459936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.459936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.099409 (E_RNA) where: Base-Base interactions energy: -1080.629 where: short stacking energy: -458.463 Base-Backbone interact. energy: -2.836 local terms energy: -440.634468 where: bonds (distance) C4'-P energy: -94.494 bonds (distance) P-C4' energy: -83.372 flat angles C4'-P-C4' energy: -103.387 flat angles P-C4'-P energy: -51.465 tors. eta vs tors. theta energy: -107.917 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)